2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C15H16N2S2 — CID 106481653

IUPAC2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCc1ccc(Cc2nc(=S)c3c([nH]2)CSC3)cc1C
InChIInChI=1S/C15H16N2S2/c1-9-3-4-11(5-10(9)2)6-14-16-13-8-19-7-12(13)15(18)17-14/h3-5H,6-8H2,1-2H3,(H,16,17,18)
InChIKeyAXCZSYIFKOKWAE-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.09
Rot. Bonds2

About 2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481653) has the molecular formula C15H16N2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481653
Molecular FormulaC15H16N2S2
Molecular Weight288.44 g/mol
Exact Mass288.08
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCc1ccc(Cc2nc(=S)c3c([nH]2)CSC3)cc1C
InChIInChI=1S/C15H16N2S2/c1-9-3-4-11(5-10(9)2)6-14-16-13-8-19-7-12(13)15(18)17-14/h3-5H,6-8H2,1-2H3,(H,16,17,18)
InChIKeyAXCZSYIFKOKWAE-UHFFFAOYSA-N
XLogP4.09
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,4-dimethylphenyl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476692
2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481614
2-[(3,5-dimethylphenyl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478675
2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481697
2-(2,2,2-trifluoroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481561
2-[(3,4-dimethylphenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975262
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481707
2-thiophen-3-yl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481644
2-quinoxalin-6-yl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481777
2-[(3,4-dimethylphenyl)methyl]-1H-benzimidazol-4-amine
CID 55227516
2-[(3,4-dimethylphenyl)methyl]-4-fluoro-1H-benzimidazole
CID 64722128
5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 62539638

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481653) is 2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is Cc1ccc(Cc2nc(=S)c3c([nH]2)CSC3)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is AXCZSYIFKOKWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S2/c1-9-3-4-11(5-10(9)2)6-14-16-13-8-19-7-12(13)15(18)17-14/h3-5H,6-8H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 288.44 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).