2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide

C15H12FN3OS — CID 46216616

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(SCc3cccc(F)c3)nc12
InChIInChI=1S/C15H12FN3OS/c16-10-4-1-3-9(7-10)8-21-15-18-12-6-2-5-11(14(17)20)13(12)19-15/h1-7H,8H2,(H2,17,20)(H,18,19)
InChIKeyIMSJSVKGFKWZAR-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.09
Rot. Bonds4

About 2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide

2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide (PubChem CID 46216616) has the molecular formula C15H12FN3OS and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
PubChem CID46216616
Molecular FormulaC15H12FN3OS
Molecular Weight301.35 g/mol
Exact Mass301.07
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(SCc3cccc(F)c3)nc12
InChIInChI=1S/C15H12FN3OS/c16-10-4-1-3-9(7-10)8-21-15-18-12-6-2-5-11(14(17)20)13(12)19-15/h1-7H,8H2,(H2,17,20)(H,18,19)
InChIKeyIMSJSVKGFKWZAR-UHFFFAOYSA-N
XLogP3.09
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-carbamoylphenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
CID 46214081
2-[(3-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 84617402
2-benzyl-1H-benzimidazole-4-carboxamide
CID 154521483
2-amino-1H-benzimidazole-4-carboxamide
CID 10442222
4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135561627
2-formyl-1H-benzimidazole-4-carboxamide
CID 131216974
amino-(2-benzylsulfanyl-1H-benzimidazol-4-yl)methanol
CID 142841934
2-[(3-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carboxamide
CID 17481408
N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507696
6-fluoroacridine-4-carboxamide
CID 174361752
2-[3-(2-piperidin-1-ylethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 18676129
ethyl 4-[(3-fluorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185965

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide (CID 46216616) is 2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide is NC(=O)c1cccc2[nH]c(SCc3cccc(F)c3)nc12.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is IMSJSVKGFKWZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3OS/c16-10-4-1-3-9(7-10)8-21-15-18-12-6-2-5-11(14(17)20)13(12)19-15/h1-7H,8H2,(H2,17,20)(H,18,19).
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 46216616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).