N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide

C17H24N2O2S — CID 4996601

IUPACN-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC3(CC2)OCCCO3)cc1C
InChIInChI=1S/C17H24N2O2S/c1-13-4-5-15(12-14(13)2)18-16(22)19-8-6-17(7-9-19)20-10-3-11-21-17/h4-5,12H,3,6-11H2,1-2H3,(H,18,22)
InChIKeyJKDAGESLMSMNKQ-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.23
Rot. Bonds1

About N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide

N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide (PubChem CID 4996601) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide
PubChem CID4996601
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC NameN-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC3(CC2)OCCCO3)cc1C
InChIInChI=1S/C17H24N2O2S/c1-13-4-5-15(12-14(13)2)18-16(22)19-8-6-17(7-9-19)20-10-3-11-21-17/h4-5,12H,3,6-11H2,1-2H3,(H,18,22)
InChIKeyJKDAGESLMSMNKQ-UHFFFAOYSA-N
XLogP3.23
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.23
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-(3,5-dimethylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 17388099
N-(3,4-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetamide
CID 44902691
N-(3,4-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide
CID 109138752
N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389300
N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 8614832
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
methyl 3-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-1-benzothiophene-2-carboxylate
CID 1298458
N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3771524
[2-(3,4-dimethylanilino)-4-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109173972
N-(3,4-dimethylphenyl)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-2-carboxamide
CID 109215686
4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide
CID 3665953
N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide
CID 5010652

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide (CID 4996601) is N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide is Cc1ccc(NC(=S)N2CCC3(CC2)OCCCO3)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide?
The InChIKey is JKDAGESLMSMNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-13-4-5-15(12-14(13)2)18-16(22)19-8-6-17(7-9-19)20-10-3-11-21-17/h4-5,12H,3,6-11H2,1-2H3,(H,18,22).
What are the key properties of N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide?
N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide has a molecular weight of 320.46 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1,5-dioxa-9-azaspiro[5.5]undecane-9-carbothioamide is sourced from PubChem (CID 4996601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).