[8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate

C23H25ClN4O3S — CID 87246190

IUPAC[8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESCc1ccc(NC(=S)N2CCC3(CC2)CC(OC(=O)NCc2ccc(Cl)cc2)=NO3)cc1
InChIInChI=1S/C23H25ClN4O3S/c1-16-2-8-19(9-3-16)26-21(32)28-12-10-23(11-13-28)14-20(27-31-23)30-22(29)25-15-17-4-6-18(24)7-5-17/h2-9H,10-15H2,1H3,(H,25,29)(H,26,32)
InChIKeySFYHKPLUTBZRJY-UHFFFAOYSA-N
MW473.00 g/mol
LogP4.84
Rot. Bonds3

About [8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate

[8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 87246190) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is [8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
PubChem CID87246190
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name[8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESCc1ccc(NC(=S)N2CCC3(CC2)CC(OC(=O)NCc2ccc(Cl)cc2)=NO3)cc1
InChIInChI=1S/C23H25ClN4O3S/c1-16-2-8-19(9-3-16)26-21(32)28-12-10-23(11-13-28)14-20(27-31-23)30-22(29)25-15-17-4-6-18(24)7-5-17/h2-9H,10-15H2,1H3,(H,25,29)(H,26,32)
InChIKeySFYHKPLUTBZRJY-UHFFFAOYSA-N
XLogP4.84
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate 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 [8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of [8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (CID 87246190) is [8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for [8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for [8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is Cc1ccc(NC(=S)N2CCC3(CC2)CC(OC(=O)NCc2ccc(Cl)cc2)=NO3)cc1.
What is the InChIKey of [8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is SFYHKPLUTBZRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-16-2-8-19(9-3-16)26-21(32)28-12-10-23(11-13-28)14-20(27-31-23)30-22(29)25-15-17-4-6-18(24)7-5-17/h2-9H,10-15H2,1H3,(H,25,29)(H,26,32).
What are the key properties of [8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
[8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 473.00 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 87246190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).