1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea

C13H18N2O3S — CID 4661884

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H18N2O3S/c1-10-3-5-11(6-4-10)14-12(16)15-13(2)7-8-19(17,18)9-13/h3-6H,7-9H2,1-2H3,(H2,14,15,16)
InChIKeyCXZXKFWOJITWDT-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.69
Rot. Bonds2

About 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea (PubChem CID 4661884) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea
PubChem CID4661884
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NC2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H18N2O3S/c1-10-3-5-11(6-4-10)14-12(16)15-13(2)7-8-19(17,18)9-13/h3-6H,7-9H2,1-2H3,(H2,14,15,16)
InChIKeyCXZXKFWOJITWDT-UHFFFAOYSA-N
XLogP1.69
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-(Methylsulfonyl)phenyl)-3-p-tolylurea
CID 44447102
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-butyl-N'-[4-(1,3-dithiolan-2-yl)phenyl]urea
CID 2819085
N-(1,1-dioxothiolan-3-yl)-N-butyl(phenylamino)carboxamide
CID 3772838
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-1-methyl-3-phenylurea
CID 3152349
1-(3-(Dimethylamino)phenyl)-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2906251
2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 25163763
N-[4-(1,3-dithiolan-2-yl)phenyl]-N'-methylurea
CID 2819086
[(1-hydroxy-3-methyl-1-oxothiolan-3-yl)amino]-N-naphthylcarboxamide
CID 2897256
1-(1,1-Dioxothiolan-3-yl)-3-(2-methylphenyl)urea
CID 2963355
N-[3-(butylthio)propyl]-N'-(4-ethylphenyl)urea
CID 3301209

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea (CID 4661884) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC2(C)CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea?
The InChIKey is CXZXKFWOJITWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10-3-5-11(6-4-10)14-12(16)15-13(2)7-8-19(17,18)9-13/h3-6H,7-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea has a molecular weight of 282.36 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 4661884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).