N-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide

C16H15N3OS2 — CID 90962785

IUPACN-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide
SMILESCSc1ccc(SCNC(=O)c2cccc3[nH]cnc23)cc1
InChIInChI=1S/C16H15N3OS2/c1-21-11-5-7-12(8-6-11)22-10-19-16(20)13-3-2-4-14-15(13)18-9-17-14/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyZZOKMXRYPFPKGS-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.76
Rot. Bonds5

About N-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide

N-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide (PubChem CID 90962785) has the molecular formula C16H15N3OS2 and a molecular weight of 329.45 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide
PubChem CID90962785
Molecular FormulaC16H15N3OS2
Molecular Weight329.45 g/mol
Exact Mass329.07
IUPAC NameN-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide
SMILESCSc1ccc(SCNC(=O)c2cccc3[nH]cnc23)cc1
InChIInChI=1S/C16H15N3OS2/c1-21-11-5-7-12(8-6-11)22-10-19-16(20)13-3-2-4-14-15(13)18-9-17-14/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyZZOKMXRYPFPKGS-UHFFFAOYSA-N
XLogP3.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide
CID 110700889
N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazole-4-carboxamide
CID 141151622
N-(4-fluorophenyl)-1H-benzimidazole-4-carboxamide
CID 110700914
N-(oxolan-2-ylmethyl)-1H-benzimidazole-4-carboxamide
CID 110700823
N-(4-aminobutan-2-yl)-1H-benzimidazole-4-carboxamide
CID 91470485
1H-benzimidazole-4-carboxylic acid
CID 2771758
N-cyclopropyl-1H-benzimidazole-4-carboxamide
CID 110700811
N-[2-(3-methoxyphenyl)ethyl]-1H-benzimidazole-4-carboxamide
CID 110700851
N-(1,3-benzothiazol-2-ylmethyl)-1H-benzimidazole-4-carboxamide
CID 141151618
lithium 1H-benzimidazole-4-carboxylate
CID 141288016
N-(2-ethoxyphenyl)-1H-benzimidazole-4-carboxamide
CID 110700925
N-[4-(dimethylamino)phenyl]-1H-benzimidazole-4-carboxamide
CID 110700946

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide (CID 90962785) is N-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide is CSc1ccc(SCNC(=O)c2cccc3[nH]cnc23)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is ZZOKMXRYPFPKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS2/c1-21-11-5-7-12(8-6-11)22-10-19-16(20)13-3-2-4-14-15(13)18-9-17-14/h2-9H,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of N-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide?
N-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 329.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 90962785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).