4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione

C12H10N4S — CID 116894712

IUPAC4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione
SMILESCc1cc(-c2ccc3nc[nH]c3c2)nc(=S)[nH]1
InChIInChI=1S/C12H10N4S/c1-7-4-10(16-12(17)15-7)8-2-3-9-11(5-8)14-6-13-9/h2-6H,1H3,(H,13,14)(H,15,16,17)
InChIKeyVFXWGOQJICTWTH-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.99
Rot. Bonds1

About 4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione

4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione (PubChem CID 116894712) has the molecular formula C12H10N4S and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione
PubChem CID116894712
Molecular FormulaC12H10N4S
Molecular Weight242.31 g/mol
Exact Mass242.06
IUPAC Name4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione
SMILESCc1cc(-c2ccc3nc[nH]c3c2)nc(=S)[nH]1
InChIInChI=1S/C12H10N4S/c1-7-4-10(16-12(17)15-7)8-2-3-9-11(5-8)14-6-13-9/h2-6H,1H3,(H,13,14)(H,15,16,17)
InChIKeyVFXWGOQJICTWTH-UHFFFAOYSA-N
XLogP2.99
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione
CID 106519557
6-(2-chloro-6-methylpyrimidin-4-yl)-1H-benzimidazole
CID 116897384
6-[4-(5-methylthiophen-3-yl)phenyl]-1H-benzimidazole
CID 175227051
5-(3H-benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole
CID 94069320
6-methyl-4-(4-propylphenyl)-1H-pyrimidine-2-thione
CID 106517184
2-[4-(3H-benzimidazol-5-yl)-6-methylpyrimidin-2-yl]ethanamine
CID 116892604
2-(3H-benzimidazol-5-yl)quinoxaline
CID 126589483
6-(2-chloropyrimidin-4-yl)-1H-benzimidazole
CID 116904383
dibromolead;6-methyl-1H-benzimidazole
CID 175410470
2-(3H-benzimidazol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 82373683
N-[[5-(3H-benzimidazol-5-yl)-1H-imidazol-2-yl]methyl]propan-2-amine
CID 116877363
2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82500263

Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione?
The IUPAC name of 4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione (CID 116894712) is 4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione is Cc1cc(-c2ccc3nc[nH]c3c2)nc(=S)[nH]1.
What is the InChIKey of 4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione?
The InChIKey is VFXWGOQJICTWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S/c1-7-4-10(16-12(17)15-7)8-2-3-9-11(5-8)14-6-13-9/h2-6H,1H3,(H,13,14)(H,15,16,17).
What are the key properties of 4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione?
4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione has a molecular weight of 242.31 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-yl)-6-methyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 116894712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).