1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea

C14H17ClN4OS — CID 75374612

IUPAC1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea
SMILESCSc1c(Cl)cccc1NC(=O)NCCCn1ccnc1
InChIInChI=1S/C14H17ClN4OS/c1-21-13-11(15)4-2-5-12(13)18-14(20)17-6-3-8-19-9-7-16-10-19/h2,4-5,7,9-10H,3,6,8H2,1H3,(H2,17,18,20)
InChIKeyDEKNURQVXFRDJB-UHFFFAOYSA-N
MW324.84 g/mol
LogP3.47
Rot. Bonds6

About 1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea

1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea (PubChem CID 75374612) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea
PubChem CID75374612
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea
SMILESCSc1c(Cl)cccc1NC(=O)NCCCn1ccnc1
InChIInChI=1S/C14H17ClN4OS/c1-21-13-11(15)4-2-5-12(13)18-14(20)17-6-3-8-19-9-7-16-10-19/h2,4-5,7,9-10H,3,6,8H2,1H3,(H2,17,18,20)
InChIKeyDEKNURQVXFRDJB-UHFFFAOYSA-N
XLogP3.47
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 53.47
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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Related Compounds

1-(2,3-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)urea
CID 47032146
1-(3-imidazol-1-ylpropyl)-3-(1-methylindol-4-yl)urea
CID 56823902
N'-(2,3-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)oxamide
CID 3107625
2-(2-chloro-6-fluorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 2963113
2-chloro-6-fluoro-N-(5-imidazol-1-ylpentyl)benzamide
CID 110445786
2-amino-3-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 82546842
1-(3-imidazol-1-ylpropyl)-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]urea
CID 60569650
2,3-dichloro-N-(4-imidazol-1-ylbutyl)benzamide
CID 47068478
N'-(2,3-dimethylphenyl)-N-(3-imidazol-1-ylpropyl)oxamide
CID 3145465
2-chloro-N-(3-imidazol-1-ylpropyl)-2-phenylacetamide
CID 43243129
1-(3-imidazol-1-ylpropyl)-3-(5-methyl-2-pyridinyl)urea
CID 86788667
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-imidazol-1-ylpropyl)acetamide
CID 6492937

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea (CID 75374612) is 1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea is CSc1c(Cl)cccc1NC(=O)NCCCn1ccnc1.
What is the InChIKey of 1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea?
The InChIKey is DEKNURQVXFRDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-21-13-11(15)4-2-5-12(13)18-14(20)17-6-3-8-19-9-7-16-10-19/h2,4-5,7,9-10H,3,6,8H2,1H3,(H2,17,18,20).
What are the key properties of 1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea?
1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea has a molecular weight of 324.84 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 75374612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).