1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea

C13H17ClN2O3S — CID 47031989

IUPAC1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESCc1cc(Cl)ccc1NC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O3S/c1-9-6-11(14)2-3-12(9)16-13(17)15-7-10-4-5-20(18,19)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H2,15,16,17)
InChIKeyPDCJNDREMBQNRG-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.20
Rot. Bonds3

About 1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea

1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea (PubChem CID 47031989) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
PubChem CID47031989
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESCc1cc(Cl)ccc1NC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O3S/c1-9-6-11(14)2-3-12(9)16-13(17)15-7-10-4-5-20(18,19)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H2,15,16,17)
InChIKeyPDCJNDREMBQNRG-UHFFFAOYSA-N
XLogP2.20
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031961
4-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-N-(2-methoxyethyl)-3-methylbenzamide
CID 72923693
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
2-(4-chloro-2-fluoroanilino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 97228233
N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide
CID 108964666
5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
CID 62132347
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94020812
(2R)-2-(3-chlorophenoxy)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 94006431

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea (CID 47031989) is 1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea is Cc1cc(Cl)ccc1NC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The InChIKey is PDCJNDREMBQNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-9-6-11(14)2-3-12(9)16-13(17)15-7-10-4-5-20(18,19)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H2,15,16,17).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea has a molecular weight of 316.81 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea is sourced from PubChem (CID 47031989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).