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

C24H33ClN4O3S — CID 91259619

IUPAC[8-(cyclooctylcarbamothioyl)-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)NC3CCCCCCC3)CC2)ON1
InChIInChI=1S/C24H33ClN4O3S/c25-19-10-8-18(9-11-19)17-26-23(30)31-21-16-24(32-28-21)12-14-29(15-13-24)22(33)27-20-6-4-2-1-3-5-7-20/h8-11,16,20,28H,1-7,12-15,17H2,(H,26,30)(H,27,33)
InChIKeyLTECQKBRYACPMO-UHFFFAOYSA-N
MW493.07 g/mol
LogP4.76
Rot. Bonds4

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

[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 91259619) has the molecular formula C24H33ClN4O3S and a molecular weight of 493.07 g/mol. Its IUPAC name is [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
PubChem CID91259619
Molecular FormulaC24H33ClN4O3S
Molecular Weight493.07 g/mol
Exact Mass492.20
IUPAC Name[8-(cyclooctylcarbamothioyl)-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)NC3CCCCCCC3)CC2)ON1
InChIInChI=1S/C24H33ClN4O3S/c25-19-10-8-18(9-11-19)17-26-23(30)31-21-16-24(32-28-21)12-14-29(15-13-24)22(33)27-20-6-4-2-1-3-5-7-20/h8-11,16,20,28H,1-7,12-15,17H2,(H,26,30)(H,27,33)
InChIKeyLTECQKBRYACPMO-UHFFFAOYSA-N
XLogP4.76
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.07
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[8-[(4-fluorophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 90994051
[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 87246223
3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91021578
[8-(benzylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 91093533
1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl N-[(4-chlorophenyl)methyl]carbamate
CID 91242068
N-[(4-chlorophenyl)methyl]-8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91316426
[8-[(4-methylphenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 91517150
[8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 91532745

Frequently Asked Questions

What is the IUPAC name of [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate (CID 91259619) is [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for [8-(cyclooctylcarbamothioyl)-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)NC3CCCCCCC3)CC2)ON1.
What is the InChIKey of [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is LTECQKBRYACPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O3S/c25-19-10-8-18(9-11-19)17-26-23(30)31-21-16-24(32-28-21)12-14-29(15-13-24)22(33)27-20-6-4-2-1-3-5-7-20/h8-11,16,20,28H,1-7,12-15,17H2,(H,26,30)(H,27,33).
What are the key properties of [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate?
[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 493.07 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 91259619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).