1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea

C11H12Cl2N2O3S — CID 110706193

IUPAC1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(Nc1cccc(Cl)c1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H12Cl2N2O3S/c12-8-2-1-3-9(10(8)13)15-11(16)14-7-4-5-19(17,18)6-7/h1-3,7H,4-6H2,(H2,14,15,16)
InChIKeyXGNCJVYKHPFCKB-UHFFFAOYSA-N
MW323.20 g/mol
LogP2.30
Rot. Bonds2

About 1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea

1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 110706193) has the molecular formula C11H12Cl2N2O3S and a molecular weight of 323.20 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID110706193
Molecular FormulaC11H12Cl2N2O3S
Molecular Weight323.20 g/mol
Exact Mass321.99
IUPAC Name1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(Nc1cccc(Cl)c1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H12Cl2N2O3S/c12-8-2-1-3-9(10(8)13)15-11(16)14-7-4-5-19(17,18)6-7/h1-3,7H,4-6H2,(H2,14,15,16)
InChIKeyXGNCJVYKHPFCKB-UHFFFAOYSA-N
XLogP2.30
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
1-N-(2,3-dichlorophenyl)-2-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138264
1-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)urea
CID 102566980
3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026419
1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 124606142
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882
1-(1,1-dioxothiolan-3-yl)-3-quinolin-8-ylurea
CID 47032833
(2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 95282350
methyl 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoate
CID 71691549
N-(2,3-dichlorophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191468
1-(2-chloro-4-methoxyphenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95239873
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
CID 102566913

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea (CID 110706193) is 1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea is O=C(Nc1cccc(Cl)c1Cl)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is XGNCJVYKHPFCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3S/c12-8-2-1-3-9(10(8)13)15-11(16)14-7-4-5-19(17,18)6-7/h1-3,7H,4-6H2,(H2,14,15,16).
What are the key properties of 1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea?
1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 323.20 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 110706193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).