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

C21H29N3OS — CID 87781852

IUPACN-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
SMILESS=C(NCC1CCCCC1)N1CCC2(CC1)CC(c1ccccc1)=NO2
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/h2,5-6,9-10,17H,1,3-4,7-8,11-16H2,(H,22,26)
InChIKeyVZUJRHOUKRQBJX-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.10
Rot. Bonds3

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

N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide (PubChem CID 87781852) 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-2-ene-8-carbothioamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
PubChem CID87781852
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC NameN-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
SMILESS=C(NCC1CCCCC1)N1CCC2(CC1)CC(c1ccccc1)=NO2
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/h2,5-6,9-10,17H,1,3-4,7-8,11-16H2,(H,22,26)
InChIKeyVZUJRHOUKRQBJX-UHFFFAOYSA-N
XLogP4.10
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
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-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate
CID 87764816
3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid
CID 69317469
3-(3-methoxyphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87782087
2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone
CID 76685034
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(3-phenyl-1-oxa-2-azaspiro[4.8]tridec-2-en-8-yl)methanone
CID 69124226
2,2-diphenyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)propan-1-one
CID 69279340
3-phenyl-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11965304
3-phenyl-8-propan-2-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58873306
3-(3-methoxyphenyl)-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69322981
3'-phenylspiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,5'-4H-1,2-oxazole]
CID 11976350
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(4-fluorophenyl)carbamate
CID 69279384
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-cyclohexylcarbamate
CID 69278783

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The IUPAC name of N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide (CID 87781852) is N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide.
What is the SMILES notation for N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The canonical SMILES for N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide is S=C(NCC1CCCCC1)N1CCC2(CC1)CC(c1ccccc1)=NO2.
What is the InChIKey of N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
The InChIKey is VZUJRHOUKRQBJX-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/h2,5-6,9-10,17H,1,3-4,7-8,11-16H2,(H,22,26).
What are the key properties of N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide?
N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide has a molecular weight of 371.55 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 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-2-ene-8-carbothioamide is sourced from PubChem (CID 87781852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).