3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea

C12H14Cl2N2O3S — CID 108989449

IUPAC3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14Cl2N2O3S/c1-16(9-4-5-20(18,19)7-9)12(17)15-11-3-2-8(13)6-10(11)14/h2-3,6,9H,4-5,7H2,1H3,(H,15,17)
InChIKeyPGJCIGIIEGVASY-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.64
Rot. Bonds2

About 3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea

3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea (PubChem CID 108989449) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
PubChem CID108989449
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Name3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14Cl2N2O3S/c1-16(9-4-5-20(18,19)7-9)12(17)15-11-3-2-8(13)6-10(11)14/h2-3,6,9H,4-5,7H2,1H3,(H,15,17)
InChIKeyPGJCIGIIEGVASY-UHFFFAOYSA-N
XLogP2.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
CID 108949278
3-(2,4-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108063
1-cyclohexyl-3-(2,4-dichlorophenyl)-1-methylurea
CID 4200063
3-[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 166332697
N-[4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]phenyl]acetamide
CID 108989427
N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9110326
1-cyano-3-(2,4-dichlorophenyl)-1-methylurea
CID 134097598
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 61233157
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide
CID 108527127
N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964758
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 6600431
3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95152617

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea (CID 108989449) is 3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea is CN(C(=O)Nc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The InChIKey is PGJCIGIIEGVASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c1-16(9-4-5-20(18,19)7-9)12(17)15-11-3-2-8(13)6-10(11)14/h2-3,6,9H,4-5,7H2,1H3,(H,15,17).
What are the key properties of 3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea has a molecular weight of 337.23 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea is sourced from PubChem (CID 108989449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).