2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide

C17H24N2S — CID 107108256

IUPAC2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N1CCC2(CCCC2)CC1
InChIInChI=1S/C17H24N2S/c1-13-5-4-6-14(16(18)20)15(13)19-11-9-17(10-12-19)7-2-3-8-17/h4-6H,2-3,7-12H2,1H3,(H2,18,20)
InChIKeyLDAXGFSGVSWKNJ-UHFFFAOYSA-N
MW288.46 g/mol
LogP3.79
Rot. Bonds2

About 2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide

2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide (PubChem CID 107108256) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide
PubChem CID107108256
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N1CCC2(CCCC2)CC1
InChIInChI=1S/C17H24N2S/c1-13-5-4-6-14(16(18)20)15(13)19-11-9-17(10-12-19)7-2-3-8-17/h4-6H,2-3,7-12H2,1H3,(H2,18,20)
InChIKeyLDAXGFSGVSWKNJ-UHFFFAOYSA-N
XLogP3.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzenecarbothioamide
CID 107108425
2-(2,2-dimethylthiomorpholin-4-yl)-3-methylbenzenecarbothioamide
CID 107108612
3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide
CID 107107732
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbenzenecarbothioamide
CID 107108357
2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide
CID 63672722
(2-amino-3-methylphenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone
CID 62936838
2-(2,4-dimethylpiperazin-1-yl)-3-methylbenzenecarbothioamide
CID 114086677
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide
CID 107468961
methyl 1-(2-carbamothioyl-6-methylphenyl)pyrrolidine-2-carboxylate
CID 107107862
methyl 1-(2-carbamothioyl-6-methylphenyl)-4-methylpyrrolidine-3-carboxylate
CID 107108447
ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate
CID 168513962
3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 107108263

Frequently Asked Questions

What is the IUPAC name of 2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide (CID 107108256) is 2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide is Cc1cccc(C(N)=S)c1N1CCC2(CCCC2)CC1.
What is the InChIKey of 2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide?
The InChIKey is LDAXGFSGVSWKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-13-5-4-6-14(16(18)20)15(13)19-11-9-17(10-12-19)7-2-3-8-17/h4-6H,2-3,7-12H2,1H3,(H2,18,20).
What are the key properties of 2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide?
2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide has a molecular weight of 288.46 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azaspiro[4.5]decan-8-yl)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).