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

C16H24N2O3S — CID 75422159

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea
SMILESCc1cccc(C(C)CNC(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H24N2O3S/c1-12-5-4-6-14(9-12)13(2)10-17-16(19)18(3)15-7-8-22(20,21)11-15/h4-6,9,13,15H,7-8,10-11H2,1-3H3,(H,17,19)
InChIKeyBLIDKCIBGBAJAY-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.93
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea (PubChem CID 75422159) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea
PubChem CID75422159
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea
SMILESCc1cccc(C(C)CNC(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H24N2O3S/c1-12-5-4-6-14(9-12)13(2)10-17-16(19)18(3)15-7-8-22(20,21)11-15/h4-6,9,13,15H,7-8,10-11H2,1-3H3,(H,17,19)
InChIKeyBLIDKCIBGBAJAY-UHFFFAOYSA-N
XLogP1.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
CID 42885771
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-methylphenyl)sulfanylacetamide
CID 94214701
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide
CID 108949205
3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108878420
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972547
2-hydroxy-N-[2-(3-methylphenyl)propyl]cyclopentane-1-carboxamide
CID 110015933
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea
CID 43063565
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
2-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001910
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]propanamide
CID 124824463
2-[(2,4-dimethylphenyl)sulfonylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 112993836
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea (CID 75422159) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea is Cc1cccc(C(C)CNC(=O)N(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea?
The InChIKey is BLIDKCIBGBAJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12-5-4-6-14(9-12)13(2)10-17-16(19)18(3)15-7-8-22(20,21)11-15/h4-6,9,13,15H,7-8,10-11H2,1-3H3,(H,17,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea?
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(3-methylphenyl)propyl]urea has a molecular weight of 324.45 g/mol, XLogP of 1.93, 4 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-[2-(3-methylphenyl)propyl]urea is sourced from PubChem (CID 75422159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).