1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea

C25H26N4OS — CID 46382327

IUPAC1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea
SMILESCCn1c(CCc2ccc(NC(=O)Nc3cccc(SC)c3)cc2)nc2ccccc21
InChIInChI=1S/C25H26N4OS/c1-3-29-23-10-5-4-9-22(23)28-24(29)16-13-18-11-14-19(15-12-18)26-25(30)27-20-7-6-8-21(17-20)31-2/h4-12,14-15,17H,3,13,16H2,1-2H3,(H2,26,27,30)
InChIKeyBEJJKAFQOXMLRI-UHFFFAOYSA-N
MW430.58 g/mol
LogP6.21
Rot. Bonds7

About 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea

1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 46382327) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID46382327
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC Name1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea
SMILESCCn1c(CCc2ccc(NC(=O)Nc3cccc(SC)c3)cc2)nc2ccccc21
InChIInChI=1S/C25H26N4OS/c1-3-29-23-10-5-4-9-22(23)28-24(29)16-13-18-11-14-19(15-12-18)26-25(30)27-20-7-6-8-21(17-20)31-2/h4-12,14-15,17H,3,13,16H2,1-2H3,(H2,26,27,30)
InChIKeyBEJJKAFQOXMLRI-UHFFFAOYSA-N
XLogP6.21
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea (CID 46382327) is 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea is CCn1c(CCc2ccc(NC(=O)Nc3cccc(SC)c3)cc2)nc2ccccc21.
What is the InChIKey of 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is BEJJKAFQOXMLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-3-29-23-10-5-4-9-22(23)28-24(29)16-13-18-11-14-19(15-12-18)26-25(30)27-20-7-6-8-21(17-20)31-2/h4-12,14-15,17H,3,13,16H2,1-2H3,(H2,26,27,30).
What are the key properties of 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea?
1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 430.58 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 46382327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).