7-Methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine-4-thiol - 10mM in DMSO , CAS No.314260-78-1

CAS: 314260-78-1 Cat. No.: M423258 Molecular Weight: 236.36

GRADE & PURITY 10mM in DMSO

Synonyms

7-Methyl-5,6,7,8-tetrahydrobenzo[b]thieno[2,3-d]pyrimidine-4-thiol | 11-METHYL-8-THIA-4,6-DIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),5-TRIENE-3-THIONE | 7-Methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine-4-thiol | 7-methyl-5,6,7,8-tetrahydrob

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

7-Methyl-5, 6, 7, 8-tetrahydrobenzo[b]thieno[2, 3-d]pyrimidine-4-thiol | 11-METHYL-8-THIA-4, 6-DIAZATRICYCLO[7.4.0.0(2), ?]TRIDECA-1(9), 2(7), 5-TRIENE-3-THIONE | 7-Methyl-5, 6, 7, 8-tetrahydro-benzo[4, 5]thieno[2, 3-d]pyrimidine-4-thiol | 7-methyl-5, 6, 7, 8-tetrahydrob

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC1CCC2=C(C1)SC3=C2C(=S)NC=N3
• IUPAC Name: 7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-4-thione
• InChIKey: RBWNDBNSJFCLBZ-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2S2/c1-6-2-3-7-8(4-6)15-11-9(7)10(14)12-5-13-11/h5-6H,2-4H2,1H3,(H,12,13,14)
• Isomeric SMILES: CC1CCC2=C(C1)SC3=C2C(=S)NC=N3
• Molecular Weight: 236.36
• Reaxy-Rn: 21266253
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21266253&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Pyrimidinethiones Thiophenes Thiolactams Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Pyrimidinethione - Pyrimidine - Heteroaromatic compound - Thiophene - Thiolactam - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 236.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 236.044 Da
• Monoisotopic Mass: 236.044 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 316.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1