1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea

C13H17ClN2O3S — CID 75521780

IUPAC1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
SMILESCc1cc(CNC(=O)NC2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-9-6-10(2-3-12(9)14)7-15-13(17)16-11-4-5-20(18,19)8-11/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,16,17)
InChIKeyWWRGYZVUHSXTQV-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.63
Rot. Bonds3

About 1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea

1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 75521780) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID75521780
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
SMILESCc1cc(CNC(=O)NC2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-9-6-10(2-3-12(9)14)7-15-13(17)16-11-4-5-20(18,19)8-11/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,16,17)
InChIKeyWWRGYZVUHSXTQV-UHFFFAOYSA-N
XLogP1.63
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 47133469
1-(1,1-dioxothiolan-3-yl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111142703
(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
CID 45495943
1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 95334613
5-[(4-chloro-3-methylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 45147566
1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 110706175
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 95144868
3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054366
N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108518961
2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977329
1-[[4-(3,5-dimethylphenoxy)-3-methylphenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111143616
1-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenoxy)methyl]urea
CID 108892990

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea (CID 75521780) is 1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea is Cc1cc(CNC(=O)NC2CCS(=O)(=O)C2)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is WWRGYZVUHSXTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-9-6-10(2-3-12(9)14)7-15-13(17)16-11-4-5-20(18,19)8-11/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,16,17).
What are the key properties of 1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea?
1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 316.81 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 75521780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).