3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea

C30H29ClN4O3S — CID 42705604

IUPAC3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
SMILESCSc1ccc(NC(=O)NCCCN(C(=O)Nc2cccc(Cl)c2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H29ClN4O3S/c1-39-28-17-11-23(12-18-28)33-29(36)32-19-6-20-35(30(37)34-24-8-5-7-22(31)21-24)25-13-15-27(16-14-25)38-26-9-3-2-4-10-26/h2-5,7-18,21H,6,19-20H2,1H3,(H,34,37)(H2,32,33,36)
InChIKeyVAIBDWPVFPKILV-UHFFFAOYSA-N
MW561.11 g/mol
LogP8.10
Rot. Bonds10

About 3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea

3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea (PubChem CID 42705604) has the molecular formula C30H29ClN4O3S and a molecular weight of 561.11 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
PubChem CID42705604
Molecular FormulaC30H29ClN4O3S
Molecular Weight561.11 g/mol
Exact Mass560.16
IUPAC Name3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
SMILESCSc1ccc(NC(=O)NCCCN(C(=O)Nc2cccc(Cl)c2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H29ClN4O3S/c1-39-28-17-11-23(12-18-28)33-29(36)32-19-6-20-35(30(37)34-24-8-5-7-22(31)21-24)25-13-15-27(16-14-25)38-26-9-3-2-4-10-26/h2-5,7-18,21H,6,19-20H2,1H3,(H,34,37)(H2,32,33,36)
InChIKeyVAIBDWPVFPKILV-UHFFFAOYSA-N
XLogP8.10
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.11
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-1-[3-[(3-chlorophenyl)carbamoylamino]propyl]-1-(4-methoxyphenyl)urea
CID 3618741
1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea
CID 42702260
3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42702752
3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 3919297
3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea
CID 42705924
1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea
CID 42707075
N'-(3-chlorophenyl)-N-(4-phenoxyphenyl)oxamide
CID 44996265
2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide
CID 42702736
3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505139
N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide
CID 42705829
3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea
CID 42657176

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea?
The IUPAC name of 3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea (CID 42705604) is 3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea is CSc1ccc(NC(=O)NCCCN(C(=O)Nc2cccc(Cl)c2)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea?
The InChIKey is VAIBDWPVFPKILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3S/c1-39-28-17-11-23(12-18-28)33-29(36)32-19-6-20-35(30(37)34-24-8-5-7-22(31)21-24)25-13-15-27(16-14-25)38-26-9-3-2-4-10-26/h2-5,7-18,21H,6,19-20H2,1H3,(H,34,37)(H2,32,33,36).
What are the key properties of 3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea?
3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea has a molecular weight of 561.11 g/mol, XLogP of 8.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea is sourced from PubChem (CID 42705604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).