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

C23H31ClN4O3S — CID 87246202

IUPAC[8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESCN(C(=S)N1CCC2(CC1)CC(OC(=O)NCc1ccc(Cl)cc1)=NO2)C1CCCCC1
InChIInChI=1S/C23H31ClN4O3S/c1-27(19-5-3-2-4-6-19)22(32)28-13-11-23(12-14-28)15-20(26-31-23)30-21(29)25-16-17-7-9-18(24)10-8-17/h7-10,19H,2-6,11-16H2,1H3,(H,25,29)
InChIKeyBMJNZIJMJLKEEB-UHFFFAOYSA-N
MW479.05 g/mol
LogP4.68
Rot. Bonds3

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

[8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 87246202) has the molecular formula C23H31ClN4O3S and a molecular weight of 479.05 g/mol. Its IUPAC name is [8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
PubChem CID87246202
Molecular FormulaC23H31ClN4O3S
Molecular Weight479.05 g/mol
Exact Mass478.18
IUPAC Name[8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESCN(C(=S)N1CCC2(CC1)CC(OC(=O)NCc1ccc(Cl)cc1)=NO2)C1CCCCC1
InChIInChI=1S/C23H31ClN4O3S/c1-27(19-5-3-2-4-6-19)22(32)28-13-11-23(12-14-28)15-20(26-31-23)30-21(29)25-16-17-7-9-18(24)10-8-17/h7-10,19H,2-6,11-16H2,1H3,(H,25,29)
InChIKeyBMJNZIJMJLKEEB-UHFFFAOYSA-N
XLogP4.68
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.05
LogP ≤ 54.68
H-Bond Donors ≤ 51
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-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of [8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (CID 87246202) is [8-[cyclohexyl(methyl)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-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for [8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is CN(C(=S)N1CCC2(CC1)CC(OC(=O)NCc1ccc(Cl)cc1)=NO2)C1CCCCC1.
What is the InChIKey of [8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is BMJNZIJMJLKEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3S/c1-27(19-5-3-2-4-6-19)22(32)28-13-11-23(12-14-28)15-20(26-31-23)30-21(29)25-16-17-7-9-18(24)10-8-17/h7-10,19H,2-6,11-16H2,1H3,(H,25,29).
What are the key properties of [8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
[8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 479.05 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 87246202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).