1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea

C25H20N4OS — CID 44525393

IUPAC1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea
SMILESCc1cccc2[nH]c(-c3cccc(-c4cccc(NC(=O)Nc5ccsc5)c4)c3)nc12
InChIInChI=1S/C25H20N4OS/c1-16-5-2-10-22-23(16)29-24(28-22)19-8-3-6-17(13-19)18-7-4-9-20(14-18)26-25(30)27-21-11-12-31-15-21/h2-15H,1H3,(H,28,29)(H2,26,27,30)
InChIKeyZTVNUEQPDCZUSO-UHFFFAOYSA-N
MW424.53 g/mol
LogP6.91
Rot. Bonds4

About 1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea

1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea (PubChem CID 44525393) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea
PubChem CID44525393
Molecular FormulaC25H20N4OS
Molecular Weight424.53 g/mol
Exact Mass424.14
IUPAC Name1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea
SMILESCc1cccc2[nH]c(-c3cccc(-c4cccc(NC(=O)Nc5ccsc5)c4)c3)nc12
InChIInChI=1S/C25H20N4OS/c1-16-5-2-10-22-23(16)29-24(28-22)19-8-3-6-17(13-19)18-7-4-9-20(14-18)26-25(30)27-21-11-12-31-15-21/h2-15H,1H3,(H,28,29)(H2,26,27,30)
InChIKeyZTVNUEQPDCZUSO-UHFFFAOYSA-N
XLogP6.91
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea (CID 44525393) is 1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea is Cc1cccc2[nH]c(-c3cccc(-c4cccc(NC(=O)Nc5ccsc5)c4)c3)nc12.
What is the InChIKey of 1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea?
The InChIKey is ZTVNUEQPDCZUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4OS/c1-16-5-2-10-22-23(16)29-24(28-22)19-8-3-6-17(13-19)18-7-4-9-20(14-18)26-25(30)27-21-11-12-31-15-21/h2-15H,1H3,(H,28,29)(H2,26,27,30).
What are the key properties of 1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea?
1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea has a molecular weight of 424.53 g/mol, XLogP of 6.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 44525393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).