1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea

C14H20N2O3S — CID 47194881

IUPAC1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H20N2O3S/c1-10-5-11(2)7-13(6-10)16-14(17)15-8-12-3-4-20(18,19)9-12/h5-7,12H,3-4,8-9H2,1-2H3,(H2,15,16,17)
InChIKeySEWLBZVJJSUIMI-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.86
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea

1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea (PubChem CID 47194881) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
PubChem CID47194881
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESCc1cc(C)cc(NC(=O)NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H20N2O3S/c1-10-5-11(2)7-13(6-10)16-14(17)15-8-12-3-4-20(18,19)9-12/h5-7,12H,3-4,8-9H2,1-2H3,(H2,15,16,17)
InChIKeySEWLBZVJJSUIMI-UHFFFAOYSA-N
XLogP1.86
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclopropylmethyl)-3-(3,5-dimethylphenyl)urea
CID 5188255
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43827844
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62131297
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94020812
1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62132159
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 95129992
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 47032195
1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031989
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
CID 47220631
5-[[(3S)-1,1-dioxothiolan-3-yl]methylcarbamoylamino]-2-methoxy-N-methylbenzamide
CID 97436715

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea (CID 47194881) is 1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea is Cc1cc(C)cc(NC(=O)NCC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The InChIKey is SEWLBZVJJSUIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10-5-11(2)7-13(6-10)16-14(17)15-8-12-3-4-20(18,19)9-12/h5-7,12H,3-4,8-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea has a molecular weight of 296.39 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea is sourced from PubChem (CID 47194881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).