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

C22H22Cl2N4O3S — CID 90684601

IUPAC[8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)OC1=CC2(CCN(C(=S)Nc3ccccc3Cl)CC2)ON1
InChIInChI=1S/C22H22Cl2N4O3S/c23-16-7-5-15(6-8-16)14-25-21(29)30-19-13-22(31-27-19)9-11-28(12-10-22)20(32)26-18-4-2-1-3-17(18)24/h1-8,13,27H,9-12,14H2,(H,25,29)(H,26,32)
InChIKeyJXFGFOQZNCQPAZ-UHFFFAOYSA-N
MW493.42 g/mol
LogP4.83
Rot. Bonds4

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

[8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 90684601) has the molecular formula C22H22Cl2N4O3S and a molecular weight of 493.42 g/mol. Its IUPAC name is [8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
PubChem CID90684601
Molecular FormulaC22H22Cl2N4O3S
Molecular Weight493.42 g/mol
Exact Mass492.08
IUPAC Name[8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)OC1=CC2(CCN(C(=S)Nc3ccccc3Cl)CC2)ON1
InChIInChI=1S/C22H22Cl2N4O3S/c23-16-7-5-15(6-8-16)14-25-21(29)30-19-13-22(31-27-19)9-11-28(12-10-22)20(32)26-18-4-2-1-3-17(18)24/h1-8,13,27H,9-12,14H2,(H,25,29)(H,26,32)
InChIKeyJXFGFOQZNCQPAZ-UHFFFAOYSA-N
XLogP4.83
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-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

Related Compounds

[8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 87246167
[8-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 87246201
[8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 87246226
3-(4-chlorophenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90708567
[8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 90994051
N-[(4-chlorophenyl)methyl]-8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91039120
3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91099403
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91266489
3-(4-chlorophenyl)-N-(2-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91473365
3-(4-chlorophenyl)-N-(4-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91482749
[8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 87246190
[8-[(4-propan-2-ylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 87246227

Frequently Asked Questions

What is the IUPAC name of [8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of [8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (CID 90684601) is [8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for [8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for [8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is O=C(NCc1ccc(Cl)cc1)OC1=CC2(CCN(C(=S)Nc3ccccc3Cl)CC2)ON1.
What is the InChIKey of [8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is JXFGFOQZNCQPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O3S/c23-16-7-5-15(6-8-16)14-25-21(29)30-19-13-22(31-27-19)9-11-28(12-10-22)20(32)26-18-4-2-1-3-17(18)24/h1-8,13,27H,9-12,14H2,(H,25,29)(H,26,32).
What are the key properties of [8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
[8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 493.42 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(2-chlorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 90684601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).