1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea

C25H19FN4OS — CID 155113935

IUPAC1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea
SMILESO=C(Nc1ccc2ccccc2c1)Nc1ccc2nc(SCc3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C25H19FN4OS/c26-19-8-5-16(6-9-19)15-32-25-29-22-12-11-21(14-23(22)30-25)28-24(31)27-20-10-7-17-3-1-2-4-18(17)13-20/h1-14H,15H2,(H,29,30)(H2,27,28,31)
InChIKeyNHRYCWAWDWYPGQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP6.79
Rot. Bonds5

About 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea

1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea (PubChem CID 155113935) has the molecular formula C25H19FN4OS and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea
PubChem CID155113935
Molecular FormulaC25H19FN4OS
Molecular Weight442.52 g/mol
Exact Mass442.13
IUPAC Name1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea
SMILESO=C(Nc1ccc2ccccc2c1)Nc1ccc2nc(SCc3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C25H19FN4OS/c26-19-8-5-16(6-9-19)15-32-25-29-22-12-11-21(14-23(22)30-25)28-24(31)27-20-10-7-17-3-1-2-4-18(17)13-20/h1-14H,15H2,(H,29,30)(H2,27,28,31)
InChIKeyNHRYCWAWDWYPGQ-UHFFFAOYSA-N
XLogP6.79
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanylmethyl]quinoline
CID 139812499
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[7-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325035
1-(3,5-dimethylphenyl)-3-[2-[2-(4-fluorophenyl)ethyl]-3H-benzimidazol-5-yl]urea
CID 155114131
2-[(3-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 84617402
2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole
CID 52558968
1-naphthalen-2-yl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
CID 48746862
N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]benzamide
CID 3731209
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide
CID 39683302
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide
CID 60555097
N-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]acetamide
CID 10000153
[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]methanol
CID 112630397
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea (CID 155113935) is 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea is O=C(Nc1ccc2ccccc2c1)Nc1ccc2nc(SCc3ccc(F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea?
The InChIKey is NHRYCWAWDWYPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4OS/c26-19-8-5-16(6-9-19)15-32-25-29-22-12-11-21(14-23(22)30-25)28-24(31)27-20-10-7-17-3-1-2-4-18(17)13-20/h1-14H,15H2,(H,29,30)(H2,27,28,31).
What are the key properties of 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea?
1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea has a molecular weight of 442.52 g/mol, XLogP of 6.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-yl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 155113935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).