1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea

C19H26N2O4S — CID 99583995

IUPAC1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
SMILESCN(C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)C1CCS(=O)CC1
InChIInChI=1S/C19H26N2O4S/c1-21(15-7-11-26(23)12-8-15)18(22)20-14-5-6-16-17(13-14)25-19(24-16)9-3-2-4-10-19/h5-6,13,15H,2-4,7-12H2,1H3,(H,20,22)
InChIKeyHZNBMYUFAPADKY-UHFFFAOYSA-N
MW378.49 g/mol
LogP3.49
Rot. Bonds2

About 1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea

1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea (PubChem CID 99583995) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea.

Molecular Properties

Compound Name1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
PubChem CID99583995
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
SMILESCN(C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)C1CCS(=O)CC1
InChIInChI=1S/C19H26N2O4S/c1-21(15-7-11-26(23)12-8-15)18(22)20-14-5-6-16-17(13-14)25-19(24-16)9-3-2-4-10-19/h5-6,13,15H,2-4,7-12H2,1H3,(H,20,22)
InChIKeyHZNBMYUFAPADKY-UHFFFAOYSA-N
XLogP3.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea 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

1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 95258509
3-(1,3-benzodioxol-5-yl)-1-cyclohexyl-1-methylurea
CID 51301770
(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yloxolane-2-carboxamide
CID 29365241
1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 47032879
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695808
2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 166428021
2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 24563091
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695840
(2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide
CID 94589763
1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide
CID 60608683

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
The IUPAC name of 1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea (CID 99583995) is 1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea.
What is the SMILES notation for 1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
The canonical SMILES for 1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea is CN(C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)C1CCS(=O)CC1.
What is the InChIKey of 1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
The InChIKey is HZNBMYUFAPADKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-21(15-7-11-26(23)12-8-15)18(22)20-14-5-6-16-17(13-14)25-19(24-16)9-3-2-4-10-19/h5-6,13,15H,2-4,7-12H2,1H3,(H,20,22).
What are the key properties of 1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea?
1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea has a molecular weight of 378.49 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1-oxothian-4-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea is sourced from PubChem (CID 99583995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).