(5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione

C17H25N3S — CID 704189

IUPAC(5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCc1ccc(N2N[C@]3(C[C@H](C)CC(C)(C)C3)NC2=S)cc1
InChIInChI=1S/C17H25N3S/c1-12-5-7-14(8-6-12)20-15(21)18-17(19-20)10-13(2)9-16(3,4)11-17/h5-8,13,19H,9-11H2,1-4H3,(H,18,21)/t13-,17+/m1/s1
InChIKeyQMRFFSCJFCEJQN-DYVFJYSZSA-N
MW303.48 g/mol
LogP3.74
Rot. Bonds1

About (5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione

(5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 704189) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is (5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name(5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID704189
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC Name(5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCc1ccc(N2N[C@]3(C[C@H](C)CC(C)(C)C3)NC2=S)cc1
InChIInChI=1S/C17H25N3S/c1-12-5-7-14(8-6-12)20-15(21)18-17(19-20)10-13(2)9-16(3,4)11-17/h5-8,13,19H,9-11H2,1-4H3,(H,18,21)/t13-,17+/m1/s1
InChIKeyQMRFFSCJFCEJQN-DYVFJYSZSA-N
XLogP3.74
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 919922
(5R,9R)-2-(3,4-dimethylphenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 706643
(5R,9S)-2,7,7,9-tetramethyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 704568
(5S,9S)-7,7,9-trimethyl-2-(3-methylphenyl)-1,2,4-triazaspiro[4.5]decan-3-one
CID 92503328
(5R,9R)-7,7,9-trimethyl-2-(3-methylphenyl)-1,2,4-triazaspiro[4.5]decan-3-one
CID 92503325
8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 100600264
8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 802513
(5R)-5-methyl-2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazolidine-3-thione
CID 703814
2-tert-butyl-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decan-3-one
CID 16763100
2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 100600232
(5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 822674
N-(4-methylphenyl)-2-[(5S,9S)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2486566

Frequently Asked Questions

What is the IUPAC name of (5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of (5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione (CID 704189) is (5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for (5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for (5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione is Cc1ccc(N2N[C@]3(C[C@H](C)CC(C)(C)C3)NC2=S)cc1.
What is the InChIKey of (5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is QMRFFSCJFCEJQN-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H25N3S/c1-12-5-7-14(8-6-12)20-15(21)18-17(19-20)10-13(2)9-16(3,4)11-17/h5-8,13,19H,9-11H2,1-4H3,(H,18,21)/t13-,17+/m1/s1.
What are the key properties of (5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
(5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 303.48 g/mol, XLogP of 3.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 704189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).