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

C23H22N4OS — CID 46382295

IUPAC1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1
InChIInChI=1S/C23H22N4OS/c1-29-19-6-4-5-18(15-19)25-23(28)24-17-12-9-16(10-13-17)11-14-22-26-20-7-2-3-8-21(20)27-22/h2-10,12-13,15H,11,14H2,1H3,(H,26,27)(H2,24,25,28)
InChIKeyYBSNMBYLWIEXSA-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.71
Rot. Bonds6

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

1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 46382295) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID46382295
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1
InChIInChI=1S/C23H22N4OS/c1-29-19-6-4-5-18(15-19)25-23(28)24-17-12-9-16(10-13-17)11-14-22-26-20-7-2-3-8-21(20)27-22/h2-10,12-13,15H,11,14H2,1H3,(H,26,27)(H2,24,25,28)
InChIKeyYBSNMBYLWIEXSA-UHFFFAOYSA-N
XLogP5.71
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea (CID 46382295) is 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1.
What is the InChIKey of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is YBSNMBYLWIEXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-29-19-6-4-5-18(15-19)25-23(28)24-17-12-9-16(10-13-17)11-14-22-26-20-7-2-3-8-21(20)27-22/h2-10,12-13,15H,11,14H2,1H3,(H,26,27)(H2,24,25,28).
What are the key properties of 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea?
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 402.52 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 46382295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).