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

C24H27ClN4O3S — CID 87246217

IUPAC[8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCN(C(=S)NCCc3ccccc3)CC2)C1
InChIInChI=1S/C24H27ClN4O3S/c25-20-8-6-19(7-9-20)17-27-23(30)31-21-16-24(32-28-21)11-14-29(15-12-24)22(33)26-13-10-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,26,33)(H,27,30)
InChIKeyZYCFTUJCUWXVMY-UHFFFAOYSA-N
MW487.03 g/mol
LogP4.25
Rot. Bonds5

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

[8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 87246217) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is [8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
PubChem CID87246217
Molecular FormulaC24H27ClN4O3S
Molecular Weight487.03 g/mol
Exact Mass486.15
IUPAC Name[8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCN(C(=S)NCCc3ccccc3)CC2)C1
InChIInChI=1S/C24H27ClN4O3S/c25-20-8-6-19(7-9-20)17-27-23(30)31-21-16-24(32-28-21)11-14-29(15-12-24)22(33)26-13-10-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,26,33)(H,27,30)
InChIKeyZYCFTUJCUWXVMY-UHFFFAOYSA-N
XLogP4.25
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of [8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (CID 87246217) is [8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for [8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for [8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is O=C(NCc1ccc(Cl)cc1)OC1=NOC2(CCN(C(=S)NCCc3ccccc3)CC2)C1.
What is the InChIKey of [8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is ZYCFTUJCUWXVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c25-20-8-6-19(7-9-20)17-27-23(30)31-21-16-24(32-28-21)11-14-29(15-12-24)22(33)26-13-10-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,26,33)(H,27,30).
What are the key properties of [8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
[8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 487.03 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 87246217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).