1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea

C27H30N4OS — CID 153353696

IUPAC1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea
SMILESCCc1nc2cc(C)cc(C)c2n1-c1ccc(CCNC(=O)NSc2ccc(C)cc2)cc1
InChIInChI=1S/C27H30N4OS/c1-5-25-29-24-17-19(3)16-20(4)26(24)31(25)22-10-8-21(9-11-22)14-15-28-27(32)30-33-23-12-6-18(2)7-13-23/h6-13,16-17H,5,14-15H2,1-4H3,(H2,28,30,32)
InChIKeySAIMEVJJKYQRBA-UHFFFAOYSA-N
MW458.63 g/mol
LogP6.06
Rot. Bonds7

About 1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea

1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea (PubChem CID 153353696) has the molecular formula C27H30N4OS and a molecular weight of 458.63 g/mol. Its IUPAC name is 1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea.

Molecular Properties

Compound Name1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea
PubChem CID153353696
Molecular FormulaC27H30N4OS
Molecular Weight458.63 g/mol
Exact Mass458.21
IUPAC Name1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea
SMILESCCc1nc2cc(C)cc(C)c2n1-c1ccc(CCNC(=O)NSc2ccc(C)cc2)cc1
InChIInChI=1S/C27H30N4OS/c1-5-25-29-24-17-19(3)16-20(4)26(24)31(25)22-10-8-21(9-11-22)14-15-28-27(32)30-33-23-12-6-18(2)7-13-23/h6-13,16-17H,5,14-15H2,1-4H3,(H2,28,30,32)
InChIKeySAIMEVJJKYQRBA-UHFFFAOYSA-N
XLogP6.06
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-aminophenyl)ethyl]-3-(4-methylphenyl)sulfanylurea
CID 167454618
1-[(4-methylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 16608929
2-(4-methylphenyl)sulfanyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 41412961
1-[2-[4-(2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(3-methylbutyl)urea
CID 158582434
1-methyl-3-[2-(4-methylphenyl)ethyl]urea
CID 18334314
1-[2-(4-ethylphenyl)ethyl]-3-[(4-methylphenyl)methyl]urea
CID 3855520
1-[2-[4-(2-ethyl-5,7-dimethyl-4H-imidazo[4,5-c]pyridin-3-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 69084685
1-(2-chloro-4,6-dimethylphenyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 108891207
2-[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)phenyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 20916194
1-[[4-(hydroxymethyl)phenyl]methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108891247
N-[2-(4-methylphenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 3491620
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea
CID 172814931

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea?
The IUPAC name of 1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea (CID 153353696) is 1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea.
What is the SMILES notation for 1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea?
The canonical SMILES for 1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea is CCc1nc2cc(C)cc(C)c2n1-c1ccc(CCNC(=O)NSc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea?
The InChIKey is SAIMEVJJKYQRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS/c1-5-25-29-24-17-19(3)16-20(4)26(24)31(25)22-10-8-21(9-11-22)14-15-28-27(32)30-33-23-12-6-18(2)7-13-23/h6-13,16-17H,5,14-15H2,1-4H3,(H2,28,30,32).
What are the key properties of 1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea?
1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea has a molecular weight of 458.63 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-ethyl-5,7-dimethylbenzimidazol-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfanylurea is sourced from PubChem (CID 153353696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).