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

C21H28ClN3OS — CID 91042543

IUPAC3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESS=C(NCC1CCCCC1)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C21H28ClN3OS/c22-18-8-6-17(7-9-18)19-14-21(26-24-19)10-12-25(13-11-21)20(27)23-15-16-4-2-1-3-5-16/h6-9,14,16,24H,1-5,10-13,15H2,(H,23,27)
InChIKeyOTPMUJGMVDRPGX-UHFFFAOYSA-N
MW406.00 g/mol
LogP4.51
Rot. Bonds3

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

3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 91042543) has the molecular formula C21H28ClN3OS and a molecular weight of 406.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID91042543
Molecular FormulaC21H28ClN3OS
Molecular Weight406.00 g/mol
Exact Mass405.16
IUPAC Name3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESS=C(NCC1CCCCC1)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C21H28ClN3OS/c22-18-8-6-17(7-9-18)19-14-21(26-24-19)10-12-25(13-11-21)20(27)23-15-16-4-2-1-3-5-16/h6-9,14,16,24H,1-5,10-13,15H2,(H,23,27)
InChIKeyOTPMUJGMVDRPGX-UHFFFAOYSA-N
XLogP4.51
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.00
LogP ≤ 54.51
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-(cyclohexylmethyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91201902
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
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
N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90801592
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
N-[(4-chlorophenyl)methyl]-8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90935306

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 91042543) is 3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is S=C(NCC1CCCCC1)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is OTPMUJGMVDRPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3OS/c22-18-8-6-17(7-9-18)19-14-21(26-24-19)10-12-25(13-11-21)20(27)23-15-16-4-2-1-3-5-16/h6-9,14,16,24H,1-5,10-13,15H2,(H,23,27).
What are the key properties of 3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 406.00 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 91042543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).