1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

C12H14Cl2N2O3S — CID 136515060

IUPAC1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)Nc2cc(Cl)cc(Cl)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H14Cl2N2O3S/c1-12(2-3-20(18,19)7-12)16-11(17)15-10-5-8(13)4-9(14)6-10/h4-6H,2-3,7H2,1H3,(H2,15,16,17)
InChIKeyIXWBZDQLEZKKGS-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.69
Rot. Bonds2

About 1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 136515060) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID136515060
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Name1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)Nc2cc(Cl)cc(Cl)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H14Cl2N2O3S/c1-12(2-3-20(18,19)7-12)16-11(17)15-10-5-8(13)4-9(14)6-10/h4-6H,2-3,7H2,1H3,(H2,15,16,17)
InChIKeyIXWBZDQLEZKKGS-UHFFFAOYSA-N
XLogP2.69
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 43827990
4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide
CID 102566687
2-(3,5-dichlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7848446
1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 43828014
1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 97455064
2-(2,5-dichlorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95284133
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 118764489
2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 47114810
2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 2555248
3,5-dichloro-4-methoxy-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 51924106
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7041338

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 136515060) is 1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is CC1(NC(=O)Nc2cc(Cl)cc(Cl)c2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is IXWBZDQLEZKKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c1-12(2-3-20(18,19)7-12)16-11(17)15-10-5-8(13)4-9(14)6-10/h4-6H,2-3,7H2,1H3,(H2,15,16,17).
What are the key properties of 1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 337.23 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 136515060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).