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

C35H41N5OS — CID 19021734

IUPAC3-(4-cyanophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C35H41N5OS/c1-2-3-4-5-13-24-40(35(41)37-31-22-20-28(27-36)21-23-31)25-14-8-15-26-42-34-38-32(29-16-9-6-10-17-29)33(39-34)30-18-11-7-12-19-30/h6-7,9-12,16-23H,2-5,8,13-15,24-26H2,1H3,(H,37,41)(H,38,39)
InChIKeyCQDRSMIKINSESG-UHFFFAOYSA-N
MW579.81 g/mol
LogP9.38
Rot. Bonds16

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

3-(4-cyanophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea (PubChem CID 19021734) has the molecular formula C35H41N5OS and a molecular weight of 579.81 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea.

Molecular Properties

Compound Name3-(4-cyanophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea
PubChem CID19021734
Molecular FormulaC35H41N5OS
Molecular Weight579.81 g/mol
Exact Mass579.30
IUPAC Name3-(4-cyanophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C35H41N5OS/c1-2-3-4-5-13-24-40(35(41)37-31-22-20-28(27-36)21-23-31)25-14-8-15-26-42-34-38-32(29-16-9-6-10-17-29)33(39-34)30-18-11-7-12-19-30/h6-7,9-12,16-23H,2-5,8,13-15,24-26H2,1H3,(H,37,41)(H,38,39)
InChIKeyCQDRSMIKINSESG-UHFFFAOYSA-N
XLogP9.38
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.81
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(4-cyanophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea?
The IUPAC name of 3-(4-cyanophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea (CID 19021734) is 3-(4-cyanophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea.
What is the SMILES notation for 3-(4-cyanophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea?
The canonical SMILES for 3-(4-cyanophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea is CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea?
The InChIKey is CQDRSMIKINSESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5OS/c1-2-3-4-5-13-24-40(35(41)37-31-22-20-28(27-36)21-23-31)25-14-8-15-26-42-34-38-32(29-16-9-6-10-17-29)33(39-34)30-18-11-7-12-19-30/h6-7,9-12,16-23H,2-5,8,13-15,24-26H2,1H3,(H,37,41)(H,38,39).
What are the key properties of 3-(4-cyanophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea?
3-(4-cyanophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea has a molecular weight of 579.81 g/mol, XLogP of 9.38, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea is sourced from PubChem (CID 19021734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).