1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea

C24H17FN4OS — CID 44525396

IUPAC1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccsc1)Nc1cccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)c1
InChIInChI=1S/C24H17FN4OS/c25-18-7-8-21-22(13-18)29-23(28-21)17-5-1-3-15(11-17)16-4-2-6-19(12-16)26-24(30)27-20-9-10-31-14-20/h1-14H,(H,28,29)(H2,26,27,30)
InChIKeyVZOOBZBQHGYGKS-UHFFFAOYSA-N
MW428.49 g/mol
LogP6.74
Rot. Bonds4

About 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea

1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea (PubChem CID 44525396) has the molecular formula C24H17FN4OS and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea
PubChem CID44525396
Molecular FormulaC24H17FN4OS
Molecular Weight428.49 g/mol
Exact Mass428.11
IUPAC Name1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccsc1)Nc1cccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)c1
InChIInChI=1S/C24H17FN4OS/c25-18-7-8-21-22(13-18)29-23(28-21)17-5-1-3-15(11-17)16-4-2-6-19(12-16)26-24(30)27-20-9-10-31-14-20/h1-14H,(H,28,29)(H2,26,27,30)
InChIKeyVZOOBZBQHGYGKS-UHFFFAOYSA-N
XLogP6.74
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea (CID 44525396) is 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea is O=C(Nc1ccsc1)Nc1cccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)c1.
What is the InChIKey of 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea?
The InChIKey is VZOOBZBQHGYGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4OS/c25-18-7-8-21-22(13-18)29-23(28-21)17-5-1-3-15(11-17)16-4-2-6-19(12-16)26-24(30)27-20-9-10-31-14-20/h1-14H,(H,28,29)(H2,26,27,30).
What are the key properties of 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea?
1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea has a molecular weight of 428.49 g/mol, XLogP of 6.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 44525396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).