1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea

C40H54N4OS — CID 10054895

IUPAC1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C40H54N4OS/c1-6-7-8-9-17-27-44(40(45)43-38-34(30(2)3)25-20-26-35(38)31(4)5)28-18-12-19-29-46-39-41-36(32-21-13-10-14-22-32)37(42-39)33-23-15-11-16-24-33/h10-11,13-16,20-26,30-31H,6-9,12,17-19,27-29H2,1-5H3,(H,41,42)(H,43,45)
InChIKeyCSQPJRLYLSZMJR-UHFFFAOYSA-N
MW638.97 g/mol
LogP11.76
Rot. Bonds18

About 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea

1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea (PubChem CID 10054895) has the molecular formula C40H54N4OS and a molecular weight of 638.97 g/mol. Its IUPAC name is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea.

Molecular Properties

Compound Name1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea
PubChem CID10054895
Molecular FormulaC40H54N4OS
Molecular Weight638.97 g/mol
Exact Mass638.40
IUPAC Name1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C40H54N4OS/c1-6-7-8-9-17-27-44(40(45)43-38-34(30(2)3)25-20-26-35(38)31(4)5)28-18-12-19-29-46-39-41-36(32-21-13-10-14-22-32)37(42-39)33-23-15-11-16-24-33/h10-11,13-16,20-26,30-31H,6-9,12,17-19,27-29H2,1-5H3,(H,41,42)(H,43,45)
InChIKeyCSQPJRLYLSZMJR-UHFFFAOYSA-N
XLogP11.76
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.97
LogP ≤ 511.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea?
The IUPAC name of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea (CID 10054895) is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea.
What is the SMILES notation for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea?
The canonical SMILES for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea is CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea?
The InChIKey is CSQPJRLYLSZMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4OS/c1-6-7-8-9-17-27-44(40(45)43-38-34(30(2)3)25-20-26-35(38)31(4)5)28-18-12-19-29-46-39-41-36(32-21-13-10-14-22-32)37(42-39)33-23-15-11-16-24-33/h10-11,13-16,20-26,30-31H,6-9,12,17-19,27-29H2,1-5H3,(H,41,42)(H,43,45).
What are the key properties of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea?
1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea has a molecular weight of 638.97 g/mol, XLogP of 11.76, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3-[2,6-di(propan-2-yl)phenyl]-1-heptylurea is sourced from PubChem (CID 10054895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).