1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea

C11H13ClN2O3S — CID 2963356

IUPAC1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(Nc1cccc(Cl)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H13ClN2O3S/c12-8-2-1-3-9(6-8)13-11(15)14-10-4-5-18(16,17)7-10/h1-3,6,10H,4-5,7H2,(H2,13,14,15)
InChIKeyMWZNRGCPIMCASS-UHFFFAOYSA-N
MW288.76 g/mol
LogP1.65
Rot. Bonds2

About 1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea

1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 2963356) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID2963356
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(Nc1cccc(Cl)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H13ClN2O3S/c12-8-2-1-3-9(6-8)13-11(15)14-10-4-5-18(16,17)7-10/h1-3,6,10H,4-5,7H2,(H2,13,14,15)
InChIKeyMWZNRGCPIMCASS-UHFFFAOYSA-N
XLogP1.65
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea (CID 2963356) is 1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea is O=C(Nc1cccc(Cl)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is MWZNRGCPIMCASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c12-8-2-1-3-9(6-8)13-11(15)14-10-4-5-18(16,17)7-10/h1-3,6,10H,4-5,7H2,(H2,13,14,15).
What are the key properties of 1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 288.76 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 2963356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).