2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide

C16H14N4O2S — CID 46214081

IUPAC2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1ccc(CSc2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIInChI=1S/C16H14N4O2S/c17-14(21)10-6-4-9(5-7-10)8-23-16-19-12-3-1-2-11(15(18)22)13(12)20-16/h1-7H,8H2,(H2,17,21)(H2,18,22)(H,19,20)
InChIKeyYSPGBZSYAUEJRS-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.05
Rot. Bonds5

About 2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide

2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide (PubChem CID 46214081) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
PubChem CID46214081
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1ccc(CSc2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIInChI=1S/C16H14N4O2S/c17-14(21)10-6-4-9(5-7-10)8-23-16-19-12-3-1-2-11(15(18)22)13(12)20-16/h1-7H,8H2,(H2,17,21)(H2,18,22)(H,19,20)
InChIKeyYSPGBZSYAUEJRS-UHFFFAOYSA-N
XLogP2.05
TPSA114.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
CID 46216616
2-benzyl-1H-benzimidazole-4-carboxamide
CID 154521483
2-amino-1H-benzimidazole-4-carboxamide
CID 10442222
2-[2-oxo-2-(3-piperidin-1-ylphenyl)ethyl]sulfanyl-1H-benzimidazole-4-carboxamide
CID 46219277
amino-(2-benzylsulfanyl-1H-benzimidazol-4-yl)methanol
CID 142841934
4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]benzamide
CID 35040288
2-formyl-1H-benzimidazole-4-carboxamide
CID 131216974
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135558333
2-[[4-[2-(3-carbamimidoylphenyl)ethyl]phenyl]methylsulfanyl]-3H-benzimidazole-5-carboximidamide
CID 139854690
2-(4-benzylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
CID 18428214
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide
CID 18287085

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide (CID 46214081) is 2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide is NC(=O)c1ccc(CSc2nc3c(C(N)=O)cccc3[nH]2)cc1.
What is the InChIKey of 2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is YSPGBZSYAUEJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c17-14(21)10-6-4-9(5-7-10)8-23-16-19-12-3-1-2-11(15(18)22)13(12)20-16/h1-7H,8H2,(H2,17,21)(H2,18,22)(H,19,20).
What are the key properties of 2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 46214081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).