1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone

C16H15N3OS — CID 19817714

IUPAC1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone
SMILESCc1ccc2nc(-c3cc(C(=O)CS)ccc3N)[nH]c2c1
InChIInChI=1S/C16H15N3OS/c1-9-2-5-13-14(6-9)19-16(18-13)11-7-10(15(20)8-21)3-4-12(11)17/h2-7,21H,8,17H2,1H3,(H,18,19)
InChIKeyQLLYADOWKFTLBZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.23
Rot. Bonds3

About 1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone

1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone (PubChem CID 19817714) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone.

Molecular Properties

Compound Name1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone
PubChem CID19817714
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone
SMILESCc1ccc2nc(-c3cc(C(=O)CS)ccc3N)[nH]c2c1
InChIInChI=1S/C16H15N3OS/c1-9-2-5-13-14(6-9)19-16(18-13)11-7-10(15(20)8-21)3-4-12(11)17/h2-7,21H,8,17H2,1H3,(H,18,19)
InChIKeyQLLYADOWKFTLBZ-UHFFFAOYSA-N
XLogP3.23
TPSA71.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-methylaniline
CID 43470869
bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole
CID 159310716
2-(2-fluoro-5-methylphenyl)-3H-benzimidazole-5-carboxylic acid
CID 46990564
5-methyl-3-(6-methyl-1H-benzimidazol-2-yl)thiophen-2-amine
CID 55250119
methane;4-(6-methyl-1H-benzimidazol-2-yl)aniline
CID 159476815
2-bromo-6-(6-methyl-1H-benzimidazol-2-yl)aniline
CID 63112795
6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909
2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 101489252
5-amino-6-(6-methyl-1H-benzimidazol-2-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 54596779
N-tert-butyl-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578594
1-(6-methyl-1H-benzimidazol-2-yl)propan-1-one;propane
CID 168980349
N-(3,5-dimethylphenyl)-4-(6-methyl-1H-benzimidazol-2-yl)benzamide
CID 100578861

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone?
The IUPAC name of 1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone (CID 19817714) is 1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone.
What is the SMILES notation for 1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone?
The canonical SMILES for 1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone is Cc1ccc2nc(-c3cc(C(=O)CS)ccc3N)[nH]c2c1.
What is the InChIKey of 1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone?
The InChIKey is QLLYADOWKFTLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-9-2-5-13-14(6-9)19-16(18-13)11-7-10(15(20)8-21)3-4-12(11)17/h2-7,21H,8,17H2,1H3,(H,18,19).
What are the key properties of 1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone?
1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone has a molecular weight of 297.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-2-sulfanylethanone is sourced from PubChem (CID 19817714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).