N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide

C16H22N2O2S — CID 17388099

IUPACN-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C16H22N2O2S/c1-12-9-13(2)11-14(10-12)17-15(21)18-5-3-16(4-6-18)19-7-8-20-16/h9-11H,3-8H2,1-2H3,(H,17,21)
InChIKeyMLNLLLJPFNJJNT-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.84
Rot. Bonds1

About N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide

N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide (PubChem CID 17388099) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
PubChem CID17388099
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C16H22N2O2S/c1-12-9-13(2)11-14(10-12)17-15(21)18-5-3-16(4-6-18)19-7-8-20-16/h9-11H,3-8H2,1-2H3,(H,17,21)
InChIKeyMLNLLLJPFNJJNT-UHFFFAOYSA-N
XLogP2.84
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.84
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

N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide
CID 4996601
N-(3,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetamide
CID 6468728
(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 17250049
N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3565216
methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate
CID 1298458
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 75415321
N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
CID 92696980
4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 100567403
N-(2-chloro-4,6-dimethylphenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide
CID 108978529
N-(4-acetamidophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 108989746
N-(3,4-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetamide
CID 44902691

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide (CID 17388099) is N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide is Cc1cc(C)cc(NC(=S)N2CCC3(CC2)OCCO3)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The InChIKey is MLNLLLJPFNJJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12-9-13(2)11-14(10-12)17-15(21)18-5-3-16(4-6-18)19-7-8-20-16/h9-11H,3-8H2,1-2H3,(H,17,21).
What are the key properties of N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide has a molecular weight of 306.43 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 17388099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).