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

C21H29N3OS — CID 91169802

IUPACN-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESS=C(NCC1CCCCC1)N1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C21H29N3OS/c26-20(22-16-17-7-3-1-4-8-17)24-13-11-21(12-14-24)15-19(23-25-21)18-9-5-2-6-10-18/h2,5-6,9-10,15,17,23H,1,3-4,7-8,11-14,16H2,(H,22,26)
InChIKeyLVOHTWCAEMOWLO-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.85
Rot. Bonds3

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

N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 91169802) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID91169802
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC NameN-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESS=C(NCC1CCCCC1)N1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C21H29N3OS/c26-20(22-16-17-7-3-1-4-8-17)24-13-11-21(12-14-24)15-19(23-25-21)18-9-5-2-6-10-18/h2,5-6,9-10,15,17,23H,1,3-4,7-8,11-14,16H2,(H,22,26)
InChIKeyLVOHTWCAEMOWLO-UHFFFAOYSA-N
XLogP3.85
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.85
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

O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclohexylcarbamothioate
CID 90734156
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate
CID 90857957
N-cyclooctyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90900652
N-cyclopentyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91154691
N-(cyclohexylmethyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91201902
N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91413692
N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide
CID 57046391
N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide
CID 57051657
3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90701932
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate
CID 90728388
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

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 91169802) is N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is S=C(NCC1CCCCC1)N1CCC2(C=C(c3ccccc3)NO2)CC1.
What is the InChIKey of N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is LVOHTWCAEMOWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c26-20(22-16-17-7-3-1-4-8-17)24-13-11-21(12-14-24)15-19(23-25-21)18-9-5-2-6-10-18/h2,5-6,9-10,15,17,23H,1,3-4,7-8,11-14,16H2,(H,22,26).
What are the key properties of N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 371.55 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 91169802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).