1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea

C13H17ClN2O3S — CID 110706175

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(NCCc1cccc(Cl)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O3S/c14-11-3-1-2-10(8-11)4-6-15-13(17)16-12-5-7-20(18,19)9-12/h1-3,8,12H,4-7,9H2,(H2,15,16,17)
InChIKeyWMQDUOABFWJFGS-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.37
Rot. Bonds4

About 1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea

1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 110706175) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID110706175
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(NCCc1cccc(Cl)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O3S/c14-11-3-1-2-10(8-11)4-6-15-13(17)16-12-5-7-20(18,19)9-12/h1-3,8,12H,4-7,9H2,(H2,15,16,17)
InChIKeyWMQDUOABFWJFGS-UHFFFAOYSA-N
XLogP1.37
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(3-chlorophenyl)ethyl]-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-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 95310508
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 94017685
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51168866
N-(3,5-dichlorophenyl)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51721555
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide
CID 39337107
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 51522467
N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108986044
1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea
CID 51081517

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea (CID 110706175) is 1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea is O=C(NCCc1cccc(Cl)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is WMQDUOABFWJFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c14-11-3-1-2-10(8-11)4-6-15-13(17)16-12-5-7-20(18,19)9-12/h1-3,8,12H,4-7,9H2,(H2,15,16,17).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea?
1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 316.81 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 110706175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).