1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

C13H18N2O3S — CID 2831175

IUPAC1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)NCc2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O3S/c1-13(7-8-19(17,18)10-13)15-12(16)14-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,14,15,16)
InChIKeyXEOPHBSFKVXBIU-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.06
Rot. Bonds3

About 1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 2831175) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID2831175
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)NCc2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O3S/c1-13(7-8-19(17,18)10-13)15-12(16)14-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,14,15,16)
InChIKeyXEOPHBSFKVXBIU-UHFFFAOYSA-N
XLogP1.06
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2963355
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CID 2896541
1-Benzyl-3-methylsulfonylurea
CID 67748714
3-(Benzylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 24251361
(4S)-1-(2-methylsulfanylethyl)-4-phenylimidazolidin-2-one
CID 155543700
(4S)-1-(2-methylsulfinylethyl)-4-phenylimidazolidin-2-one
CID 155543779
1-Benzyl-3-(1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 3152348
1-Benzyl-3-[3-(methanesulfonamido)propyl]urea
CID 40012056
N-benzyl-N~2~-[(1,1-dioxidotetrahydrothiophen-3-yl)carbamoyl]-L-valinamide
CID 45494986
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 45810763
1-[1-(3,4-Difluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 45829696
1-(1,1-Dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 2831175) is 1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is CC1(NC(=O)NCc2ccccc2)CCS(=O)(=O)C1.
What is the InChIKey of 1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is XEOPHBSFKVXBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-13(7-8-19(17,18)10-13)15-12(16)14-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,14,15,16).
What are the key properties of 1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 282.36 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 2831175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).