1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-methylurea

C29H40N4OS — CID 10390966

IUPAC1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-methylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC
InChIInChI=1S/C29H40N4OS/c1-3-4-5-6-14-21-33(29(34)30-2)22-15-9-16-23-35-28-31-26(24-17-10-7-11-18-24)27(32-28)25-19-12-8-13-20-25/h7-8,10-13,17-20H,3-6,9,14-16,21-23H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyKTGJZMREBBXYEK-UHFFFAOYSA-N
MW492.73 g/mol
LogP7.62
Rot. Bonds15

About 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-methylurea

1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-methylurea (PubChem CID 10390966) has the molecular formula C29H40N4OS and a molecular weight of 492.73 g/mol. Its IUPAC name is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-methylurea.

Molecular Properties

Compound Name1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-methylurea
PubChem CID10390966
Molecular FormulaC29H40N4OS
Molecular Weight492.73 g/mol
Exact Mass492.29
IUPAC Name1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-methylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC
InChIInChI=1S/C29H40N4OS/c1-3-4-5-6-14-21-33(29(34)30-2)22-15-9-16-23-35-28-31-26(24-17-10-7-11-18-24)27(32-28)25-19-12-8-13-20-25/h7-8,10-13,17-20H,3-6,9,14-16,21-23H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyKTGJZMREBBXYEK-UHFFFAOYSA-N
XLogP7.62
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 57.62
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]-1-heptyl-3-methylurea?
The IUPAC name of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-methylurea (CID 10390966) is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-methylurea.
What is the SMILES notation for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-methylurea?
The canonical SMILES for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-methylurea is CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC.
What is the InChIKey of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-methylurea?
The InChIKey is KTGJZMREBBXYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4OS/c1-3-4-5-6-14-21-33(29(34)30-2)22-15-9-16-23-35-28-31-26(24-17-10-7-11-18-24)27(32-28)25-19-12-8-13-20-25/h7-8,10-13,17-20H,3-6,9,14-16,21-23H2,1-2H3,(H,30,34)(H,31,32).
What are the key properties of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-methylurea?
1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-methylurea has a molecular weight of 492.73 g/mol, XLogP of 7.62, 15 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]-1-heptyl-3-methylurea is sourced from PubChem (CID 10390966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).