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

C31H44N4OS — CID 10436714

IUPAC1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-propylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NCCC
InChIInChI=1S/C31H44N4OS/c1-3-5-6-7-15-23-35(31(36)32-22-4-2)24-16-10-17-25-37-30-33-28(26-18-11-8-12-19-26)29(34-30)27-20-13-9-14-21-27/h8-9,11-14,18-21H,3-7,10,15-17,22-25H2,1-2H3,(H,32,36)(H,33,34)
InChIKeyZNCZNPQDYUXVRR-UHFFFAOYSA-N
MW520.79 g/mol
LogP8.40
Rot. Bonds17

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

1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-propylurea (PubChem CID 10436714) has the molecular formula C31H44N4OS and a molecular weight of 520.79 g/mol. Its IUPAC name is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-propylurea.

Molecular Properties

Compound Name1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-propylurea
PubChem CID10436714
Molecular FormulaC31H44N4OS
Molecular Weight520.79 g/mol
Exact Mass520.32
IUPAC Name1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-propylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NCCC
InChIInChI=1S/C31H44N4OS/c1-3-5-6-7-15-23-35(31(36)32-22-4-2)24-16-10-17-25-37-30-33-28(26-18-11-8-12-19-26)29(34-30)27-20-13-9-14-21-27/h8-9,11-14,18-21H,3-7,10,15-17,22-25H2,1-2H3,(H,32,36)(H,33,34)
InChIKeyZNCZNPQDYUXVRR-UHFFFAOYSA-N
XLogP8.40
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.79
LogP ≤ 58.40
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-propylurea?
The IUPAC name of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-propylurea (CID 10436714) is 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-propylurea.
What is the SMILES notation for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-propylurea?
The canonical SMILES for 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-propylurea is CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NCCC.
What is the InChIKey of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-propylurea?
The InChIKey is ZNCZNPQDYUXVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4OS/c1-3-5-6-7-15-23-35(31(36)32-22-4-2)24-16-10-17-25-37-30-33-28(26-18-11-8-12-19-26)29(34-30)27-20-13-9-14-21-27/h8-9,11-14,18-21H,3-7,10,15-17,22-25H2,1-2H3,(H,32,36)(H,33,34).
What are the key properties of 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-propylurea?
1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-propylurea has a molecular weight of 520.79 g/mol, XLogP of 8.40, 17 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-propylurea is sourced from PubChem (CID 10436714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).