O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate

C21H23N3O2S — CID 90714130

IUPACO-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate
SMILESCc1ccc(C2=CC3(CCN(OC(=S)Nc4ccccc4)CC3)ON2)cc1
InChIInChI=1S/C21H23N3O2S/c1-16-7-9-17(10-8-16)19-15-21(26-23-19)11-13-24(14-12-21)25-20(27)22-18-5-3-2-4-6-18/h2-10,15,23H,11-14H2,1H3,(H,22,27)
InChIKeyDMHHDJCXCKCOOB-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.03
Rot. Bonds3

About O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate

O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate (PubChem CID 90714130) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate.

Molecular Properties

Compound NameO-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate
PubChem CID90714130
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameO-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate
SMILESCc1ccc(C2=CC3(CCN(OC(=S)Nc4ccccc4)CC3)ON2)cc1
InChIInChI=1S/C21H23N3O2S/c1-16-7-9-17(10-8-16)19-15-21(26-23-19)11-13-24(14-12-21)25-20(27)22-18-5-3-2-4-6-18/h2-10,15,23H,11-14H2,1H3,(H,22,27)
InChIKeyDMHHDJCXCKCOOB-UHFFFAOYSA-N
XLogP4.03
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
CID 90724015
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclohexylcarbamothioate
CID 90734156
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate
CID 90802953
N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90807036
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate
CID 90843532
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate
CID 90857957
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
CID 90872074
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-propylphenyl)carbamate
CID 90887199
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-ethylphenyl)carbamate
CID 90938870
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
CID 90995971
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
CID 91004027
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-fluorophenyl)carbamate
CID 91044121

Frequently Asked Questions

What is the IUPAC name of O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate?
The IUPAC name of O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate (CID 90714130) is O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate.
What is the SMILES notation for O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate?
The canonical SMILES for O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate is Cc1ccc(C2=CC3(CCN(OC(=S)Nc4ccccc4)CC3)ON2)cc1.
What is the InChIKey of O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate?
The InChIKey is DMHHDJCXCKCOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-16-7-9-17(10-8-16)19-15-21(26-23-19)11-13-24(14-12-21)25-20(27)22-18-5-3-2-4-6-18/h2-10,15,23H,11-14H2,1H3,(H,22,27).
What are the key properties of O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate?
O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate has a molecular weight of 381.50 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate is sourced from PubChem (CID 90714130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).