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

C20H26ClN3OS — CID 90894710

IUPAC3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C20H26ClN3OS/c21-16-8-6-15(7-9-16)18-14-20(25-23-18)10-12-24(13-11-20)19(26)22-17-4-2-1-3-5-17/h6-9,14,17,23H,1-5,10-13H2,(H,22,26)
InChIKeyHPGMUASUWANLDX-UHFFFAOYSA-N
MW391.97 g/mol
LogP4.26
Rot. Bonds2

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

3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 90894710) has the molecular formula C20H26ClN3OS and a molecular weight of 391.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID90894710
Molecular FormulaC20H26ClN3OS
Molecular Weight391.97 g/mol
Exact Mass391.15
IUPAC Name3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C20H26ClN3OS/c21-16-8-6-15(7-9-16)18-14-20(25-23-18)10-12-24(13-11-20)19(26)22-17-4-2-1-3-5-17/h6-9,14,17,23H,1-5,10-13H2,(H,22,26)
InChIKeyHPGMUASUWANLDX-UHFFFAOYSA-N
XLogP4.26
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.97
LogP ≤ 54.26
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-(1-benzyl-4-piperidinyl)-N'-(4-chlorobenzyl)thiourea
CID 2205478
N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91413692
3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91483050
1-[[3-(4-Chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea
CID 57139579
N-(4-Chlorobenzyl)-N'-cyclohexyl-3-piperidinopropyl isothiourea
CID 86608800
3-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90721275
3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90735819
N-(cyclohexylmethyl)-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90766754
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate
CID 90768750
N-cyclopentyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90779542
[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-cyclohexylcarbamate
CID 90784345
N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90801592

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 90894710) is 3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is S=C(NC1CCCCC1)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is HPGMUASUWANLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3OS/c21-16-8-6-15(7-9-16)18-14-20(25-23-18)10-12-24(13-11-20)19(26)22-17-4-2-1-3-5-17/h6-9,14,17,23H,1-5,10-13H2,(H,22,26).
What are the key properties of 3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 391.97 g/mol, XLogP of 4.26, 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-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 90894710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).