2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione

C16H23N3S — CID 3917015

IUPAC2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCc1ccc(N2NC3(CCCC(C)C3)NC2=S)cc1C
InChIInChI=1S/C16H23N3S/c1-11-5-4-8-16(10-11)17-15(20)19(18-16)14-7-6-12(2)13(3)9-14/h6-7,9,11,18H,4-5,8,10H2,1-3H3,(H,17,20)
InChIKeyPKMDZCSFYXIMES-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.41
Rot. Bonds1

About 2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione

2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 3917015) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID3917015
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCc1ccc(N2NC3(CCCC(C)C3)NC2=S)cc1C
InChIInChI=1S/C16H23N3S/c1-11-5-4-8-16(10-11)17-15(20)19(18-16)14-7-6-12(2)13(3)9-14/h6-7,9,11,18H,4-5,8,10H2,1-3H3,(H,17,20)
InChIKeyPKMDZCSFYXIMES-UHFFFAOYSA-N
XLogP3.41
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione (CID 3917015) is 2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione is Cc1ccc(N2NC3(CCCC(C)C3)NC2=S)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is PKMDZCSFYXIMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-11-5-4-8-16(10-11)17-15(20)19(18-16)14-7-6-12(2)13(3)9-14/h6-7,9,11,18H,4-5,8,10H2,1-3H3,(H,17,20).
What are the key properties of 2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 289.45 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 3917015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).