1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea

C13H24N2O3S — CID 47237189

IUPAC1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(=O)NC1CCS(=O)(=O)C1)C1CCCCCC1
InChIInChI=1S/C13H24N2O3S/c1-15(12-6-4-2-3-5-7-12)13(16)14-11-8-9-19(17,18)10-11/h11-12H,2-10H2,1H3,(H,14,16)
InChIKeyQFJLBIYAYKAVIS-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.54
Rot. Bonds2

About 1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea

1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea (PubChem CID 47237189) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea.

Molecular Properties

Compound Name1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea
PubChem CID47237189
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESCN(C(=O)NC1CCS(=O)(=O)C1)C1CCCCCC1
InChIInChI=1S/C13H24N2O3S/c1-15(12-6-4-2-3-5-7-12)13(16)14-11-8-9-19(17,18)10-11/h11-12H,2-10H2,1H3,(H,14,16)
InChIKeyQFJLBIYAYKAVIS-UHFFFAOYSA-N
XLogP1.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108060
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
3-(1,1-dioxothiolan-3-yl)-1-methyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
CID 167969729
4-[[cycloheptyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61201100
4-[[cyclooctyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024931
(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
CID 108830410
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
3-(1-acetylpiperidin-4-yl)-1-cyclohexyl-1-methylurea
CID 47240964
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1-(azepan-4-yl)-3-cyclohexyl-1-methylurea
CID 107172653
2-[cyclohexyl(2-hydroxyethyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 60694187

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea?
The IUPAC name of 1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea (CID 47237189) is 1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea.
What is the SMILES notation for 1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea?
The canonical SMILES for 1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea is CN(C(=O)NC1CCS(=O)(=O)C1)C1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea?
The InChIKey is QFJLBIYAYKAVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-15(12-6-4-2-3-5-7-12)13(16)14-11-8-9-19(17,18)10-11/h11-12H,2-10H2,1H3,(H,14,16).
What are the key properties of 1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea?
1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea has a molecular weight of 288.41 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea is sourced from PubChem (CID 47237189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).