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

C21H29N3OS — CID 91330069

IUPACN-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESCc1ccc(C2=CC3(CCN(C(=S)NC4CCCCC4)CC3)ON2)cc1
InChIInChI=1S/C21H29N3OS/c1-16-7-9-17(10-8-16)19-15-21(25-23-19)11-13-24(14-12-21)20(26)22-18-5-3-2-4-6-18/h7-10,15,18,23H,2-6,11-14H2,1H3,(H,22,26)
InChIKeyNWNYWWIKIJLZFI-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.91
Rot. Bonds2

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

N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 91330069) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID91330069
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC NameN-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESCc1ccc(C2=CC3(CCN(C(=S)NC4CCCCC4)CC3)ON2)cc1
InChIInChI=1S/C21H29N3OS/c1-16-7-9-17(10-8-16)19-15-21(25-23-19)11-13-24(14-12-21)20(26)22-18-5-3-2-4-6-18/h7-10,15,18,23H,2-6,11-14H2,1H3,(H,22,26)
InChIKeyNWNYWWIKIJLZFI-UHFFFAOYSA-N
XLogP3.91
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.91
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-cyclooctylcarbamothioate
CID 90799398
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-[(4-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91047608
N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91141557
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
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
CID 91231389
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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 91330069) is N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is Cc1ccc(C2=CC3(CCN(C(=S)NC4CCCCC4)CC3)ON2)cc1.
What is the InChIKey of N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is NWNYWWIKIJLZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-16-7-9-17(10-8-16)19-15-21(25-23-19)11-13-24(14-12-21)20(26)22-18-5-3-2-4-6-18/h7-10,15,18,23H,2-6,11-14H2,1H3,(H,22,26).
What are the key properties of N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 371.55 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 91330069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).