1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea

C29H25FN4OS — CID 46249718

IUPAC1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(SCc2nc3ccccc3n2CCc2ccccc2)cc1
InChIInChI=1S/C29H25FN4OS/c30-22-10-12-23(13-11-22)31-29(35)32-24-14-16-25(17-15-24)36-20-28-33-26-8-4-5-9-27(26)34(28)19-18-21-6-2-1-3-7-21/h1-17H,18-20H2,(H2,31,32,35)
InChIKeyAHGNXFAIGCDALV-UHFFFAOYSA-N
MW496.61 g/mol
LogP7.35
Rot. Bonds8

About 1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea

1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea (PubChem CID 46249718) has the molecular formula C29H25FN4OS and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea
PubChem CID46249718
Molecular FormulaC29H25FN4OS
Molecular Weight496.61 g/mol
Exact Mass496.17
IUPAC Name1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(SCc2nc3ccccc3n2CCc2ccccc2)cc1
InChIInChI=1S/C29H25FN4OS/c30-22-10-12-23(13-11-22)31-29(35)32-24-14-16-25(17-15-24)36-20-28-33-26-8-4-5-9-27(26)34(28)19-18-21-6-2-1-3-7-21/h1-17H,18-20H2,(H2,31,32,35)
InChIKeyAHGNXFAIGCDALV-UHFFFAOYSA-N
XLogP7.35
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea (CID 46249718) is 1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea is O=C(Nc1ccc(F)cc1)Nc1ccc(SCc2nc3ccccc3n2CCc2ccccc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea?
The InChIKey is AHGNXFAIGCDALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4OS/c30-22-10-12-23(13-11-22)31-29(35)32-24-14-16-25(17-15-24)36-20-28-33-26-8-4-5-9-27(26)34(28)19-18-21-6-2-1-3-7-21/h1-17H,18-20H2,(H2,31,32,35).
What are the key properties of 1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea?
1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea has a molecular weight of 496.61 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[[1-(2-phenylethyl)benzimidazol-2-yl]methylsulfanyl]phenyl]urea is sourced from PubChem (CID 46249718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).