1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea

C24H15F3N4OS — CID 44525401

IUPAC1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(Nc1ccc(-c2csc(-c3nc4ccccc4[nH]3)c2)cc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C24H15F3N4OS/c25-16-9-10-19(22(27)21(16)26)31-24(32)28-15-7-5-13(6-8-15)14-11-20(33-12-14)23-29-17-3-1-2-4-18(17)30-23/h1-12H,(H,29,30)(H2,28,31,32)
InChIKeyWWMZUWPLJPUNKH-UHFFFAOYSA-N
MW464.47 g/mol
LogP7.02
Rot. Bonds4

About 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea

1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea (PubChem CID 44525401) has the molecular formula C24H15F3N4OS and a molecular weight of 464.47 g/mol. Its IUPAC name is 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea
PubChem CID44525401
Molecular FormulaC24H15F3N4OS
Molecular Weight464.47 g/mol
Exact Mass464.09
IUPAC Name1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(Nc1ccc(-c2csc(-c3nc4ccccc4[nH]3)c2)cc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C24H15F3N4OS/c25-16-9-10-19(22(27)21(16)26)31-24(32)28-15-7-5-13(6-8-15)14-11-20(33-12-14)23-29-17-3-1-2-4-18(17)30-23/h1-12H,(H,29,30)(H2,28,31,32)
InChIKeyWWMZUWPLJPUNKH-UHFFFAOYSA-N
XLogP7.02
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea (CID 44525401) is 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea is O=C(Nc1ccc(-c2csc(-c3nc4ccccc4[nH]3)c2)cc1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is WWMZUWPLJPUNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4OS/c25-16-9-10-19(22(27)21(16)26)31-24(32)28-15-7-5-13(6-8-15)14-11-20(33-12-14)23-29-17-3-1-2-4-18(17)30-23/h1-12H,(H,29,30)(H2,28,31,32).
What are the key properties of 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea?
1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 464.47 g/mol, XLogP of 7.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 44525401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).