(5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione

C12H23N3S — CID 728829

IUPAC(5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESC[C@H]1CCC[C@]2(C1)NC(=S)N(C(C)(C)C)N2
InChIInChI=1S/C12H23N3S/c1-9-6-5-7-12(8-9)13-10(16)15(14-12)11(2,3)4/h9,14H,5-8H2,1-4H3,(H,13,16)/t9-,12-/m0/s1
InChIKeyIARFFTLYQWSPOS-CABZTGNLSA-N
MW241.40 g/mol
LogP2.39
Rot. Bonds

About (5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione

(5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 728829) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is (5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name(5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID728829
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name(5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESC[C@H]1CCC[C@]2(C1)NC(=S)N(C(C)(C)C)N2
InChIInChI=1S/C12H23N3S/c1-9-6-5-7-12(8-9)13-10(16)15(14-12)11(2,3)4/h9,14H,5-8H2,1-4H3,(H,13,16)/t9-,12-/m0/s1
InChIKeyIARFFTLYQWSPOS-CABZTGNLSA-N
XLogP2.39
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 950158
2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 848078
2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one
CID 5300786
2-tert-butyl-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decan-3-one
CID 16763100
2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione
CID 100601184
(5R,9S)-2,7,7,9-tetramethyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 704568
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CID 95167747
8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 939883
8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 802513
2-(1-hydroxy-3-methylcyclohexyl)-2-methylpropanoic acid
CID 62397063
ethane;1,1,3-trimethylcyclohexane;(3S)-1,1,3-trimethylcyclohexane
CID 169190752
cobalt;1,1,3-trimethylcyclohexane
CID 70372264

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of (5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione (CID 728829) is (5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for (5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for (5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione is C[C@H]1CCC[C@]2(C1)NC(=S)N(C(C)(C)C)N2.
What is the InChIKey of (5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is IARFFTLYQWSPOS-CABZTGNLSA-N. The full InChI is InChI=1S/C12H23N3S/c1-9-6-5-7-12(8-9)13-10(16)15(14-12)11(2,3)4/h9,14H,5-8H2,1-4H3,(H,13,16)/t9-,12-/m0/s1.
What are the key properties of (5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
(5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 241.40 g/mol, XLogP of 2.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-tert-butyl-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 728829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).