3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide

C19H24ClN3OS — CID 91517833

IUPAC3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESS=C(NC1CCCC1)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C19H24ClN3OS/c20-15-7-5-14(6-8-15)17-13-19(24-22-17)9-11-23(12-10-19)18(25)21-16-3-1-2-4-16/h5-8,13,16,22H,1-4,9-12H2,(H,21,25)
InChIKeyVKWUYTZDPAOHFT-UHFFFAOYSA-N
MW377.94 g/mol
LogP3.87
Rot. Bonds2

About 3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide

3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 91517833) has the molecular formula C19H24ClN3OS and a molecular weight of 377.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID91517833
Molecular FormulaC19H24ClN3OS
Molecular Weight377.94 g/mol
Exact Mass377.13
IUPAC Name3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESS=C(NC1CCCC1)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C19H24ClN3OS/c20-15-7-5-14(6-8-15)17-13-19(24-22-17)9-11-23(12-10-19)18(25)21-16-3-1-2-4-16/h5-8,13,16,22H,1-4,9-12H2,(H,21,25)
InChIKeyVKWUYTZDPAOHFT-UHFFFAOYSA-N
XLogP3.87
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91154691
1-[[3-(4-Chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea
CID 57139579
N-cyclopentyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90779542
N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90811680
3-(4-Chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90822069
3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90852195
3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90894710
3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91021578
3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91042543
N-benzyl-3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91151324
N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91169802
O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
CID 91255230

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 91517833) is 3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is S=C(NC1CCCC1)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is VKWUYTZDPAOHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3OS/c20-15-7-5-14(6-8-15)17-13-19(24-22-17)9-11-23(12-10-19)18(25)21-16-3-1-2-4-16/h5-8,13,16,22H,1-4,9-12H2,(H,21,25).
What are the key properties of 3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 377.94 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 91517833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).