3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one

C16H17ClN2OS — CID 5027282

IUPAC3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)C12CC(C)=C(C)CS2
InChIInChI=1S/C16H17ClN2OS/c1-10-8-16(21-9-11(10)2)12(3)18-19(15(16)20)14-6-4-5-13(17)7-14/h4-7H,8-9H2,1-3H3
InChIKeyCAAQFTZFEXECTI-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.27
Rot. Bonds1

About 3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one

3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one (PubChem CID 5027282) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one
PubChem CID5027282
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)C12CC(C)=C(C)CS2
InChIInChI=1S/C16H17ClN2OS/c1-10-8-16(21-9-11(10)2)12(3)18-19(15(16)20)14-6-4-5-13(17)7-14/h4-7H,8-9H2,1-3H3
InChIKeyCAAQFTZFEXECTI-UHFFFAOYSA-N
XLogP4.27
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one?
The IUPAC name of 3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one (CID 5027282) is 3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one?
The canonical SMILES for 3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one is CC1=NN(c2cccc(Cl)c2)C(=O)C12CC(C)=C(C)CS2.
What is the InChIKey of 3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one?
The InChIKey is CAAQFTZFEXECTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-10-8-16(21-9-11(10)2)12(3)18-19(15(16)20)14-6-4-5-13(17)7-14/h4-7H,8-9H2,1-3H3.
What are the key properties of 3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one?
3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one has a molecular weight of 320.85 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1,8,9-trimethyl-6-thia-2,3-diazaspiro[4.5]deca-1,8-dien-4-one is sourced from PubChem (CID 5027282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).