1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea

C12H16N2O3S — CID 3152349

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea
SMILESCN(C(=O)Nc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O3S/c1-14(11-7-8-18(16,17)9-11)12(15)13-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,13,15)
InChIKeyHILYJTVCZGRTAK-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.34
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea (PubChem CID 3152349) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea
PubChem CID3152349
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea
SMILESCN(C(=O)Nc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O3S/c1-14(11-7-8-18(16,17)9-11)12(15)13-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,13,15)
InChIKeyHILYJTVCZGRTAK-UHFFFAOYSA-N
XLogP1.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Methyl-1,1-dioxidotetrahydrothiophen-3-yl)-3-phenylurea
CID 2897589
1-(3-Methyl-1,1-dioxidotetrahydrothiophen-3-yl)-3-(3-methylphenyl)urea
CID 3152354
N-phenylthiomorpholine-4-carboxamide
CID 831798
1-(3-Chlorophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 2963356
1-(1,1-Dioxothiolan-3-yl)-3-(3-nitrophenyl)urea
CID 2963335
N-(1,1-dioxothiolan-3-yl)-N-butyl(phenylamino)carboxamide
CID 3772838
4-(methylsulfonyl)-N-phenyl-1-piperazinecarboxamide
CID 16189290
1-(3-(Dimethylamino)phenyl)-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2906251
1-Cyclohexyl-3-[4-(dimethylsulfamoyl)phenyl]-1-methylurea
CID 1485494
N-[2-(tert-butylthio)ethyl]-N'-phenylurea
CID 2264394
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)-3-phenylurea
CID 2831180
N-butyl-N-(1,1-dioxidotetrahydro-3-thienyl)-N'-phenylthiourea
CID 2896545

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea (CID 3152349) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea is CN(C(=O)Nc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea?
The InChIKey is HILYJTVCZGRTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-14(11-7-8-18(16,17)9-11)12(15)13-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,13,15).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea?
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea has a molecular weight of 268.34 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-phenylurea is sourced from PubChem (CID 3152349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).