4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

C19H28N4OS2 — CID 87594968

IUPAC4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCSCCC1NC2(CCN(C(=S)Nc3cccc(C)c3)CC2)N(C)C1=O
InChIInChI=1S/C19H28N4OS2/c1-14-5-4-6-15(13-14)20-18(25)23-10-8-19(9-11-23)21-16(7-12-26-3)17(24)22(19)2/h4-6,13,16,21H,7-12H2,1-3H3,(H,20,25)
InChIKeyLMVUGISYHVSCLF-UHFFFAOYSA-N
MW392.59 g/mol
LogP2.67
Rot. Bonds4

About 4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 87594968) has the molecular formula C19H28N4OS2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID87594968
Molecular FormulaC19H28N4OS2
Molecular Weight392.59 g/mol
Exact Mass392.17
IUPAC Name4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCSCCC1NC2(CCN(C(=S)Nc3cccc(C)c3)CC2)N(C)C1=O
InChIInChI=1S/C19H28N4OS2/c1-14-5-4-6-15(13-14)20-18(25)23-10-8-19(9-11-23)21-16(7-12-26-3)17(24)22(19)2/h4-6,13,16,21H,7-12H2,1-3H3,(H,20,25)
InChIKeyLMVUGISYHVSCLF-UHFFFAOYSA-N
XLogP2.67
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of 4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 87594968) is 4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for 4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for 4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is CSCCC1NC2(CCN(C(=S)Nc3cccc(C)c3)CC2)N(C)C1=O.
What is the InChIKey of 4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is LMVUGISYHVSCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS2/c1-14-5-4-6-15(13-14)20-18(25)23-10-8-19(9-11-23)21-16(7-12-26-3)17(24)22(19)2/h4-6,13,16,21H,7-12H2,1-3H3,(H,20,25).
What are the key properties of 4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 392.59 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 87594968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).