1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea

C13H19ClN2OS — CID 100748298

IUPAC1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea
SMILESCCCNC(=O)NCCSCc1ccccc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-2-7-15-13(17)16-8-9-18-10-11-5-3-4-6-12(11)14/h3-6H,2,7-10H2,1H3,(H2,15,16,17)
InChIKeyXPDCGPZNXASDHM-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.28
Rot. Bonds7

About 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea

1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea (PubChem CID 100748298) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea
PubChem CID100748298
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea
SMILESCCCNC(=O)NCCSCc1ccccc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-2-7-15-13(17)16-8-9-18-10-11-5-3-4-6-12(11)14/h3-6H,2,7-10H2,1H3,(H2,15,16,17)
InChIKeyXPDCGPZNXASDHM-UHFFFAOYSA-N
XLogP3.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzylsulfanylethyl)-3-propylurea
CID 94870511
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
CID 2279724
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-cyclohexylurea
CID 100744275
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2742022
(2R)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethylphenoxy)propanamide
CID 28564714
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethylphenoxy)propanamide
CID 43875303
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide
CID 119065161
1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748357
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 92664134
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 126189821
(2S)-2-[(2-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100570331
1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea
CID 74247222

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea?
The IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea (CID 100748298) is 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea?
The canonical SMILES for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea is CCCNC(=O)NCCSCc1ccccc1Cl.
What is the InChIKey of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea?
The InChIKey is XPDCGPZNXASDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-2-7-15-13(17)16-8-9-18-10-11-5-3-4-6-12(11)14/h3-6H,2,7-10H2,1H3,(H2,15,16,17).
What are the key properties of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea?
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea has a molecular weight of 286.83 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea is sourced from PubChem (CID 100748298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).