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

C18H27N3S — CID 706643

IUPAC(5R,9R)-2-(3,4-dimethylphenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCc1ccc(N2N[C@@]3(C[C@H](C)CC(C)(C)C3)NC2=S)cc1C
InChIInChI=1S/C18H27N3S/c1-12-9-17(4,5)11-18(10-12)19-16(22)21(20-18)15-7-6-13(2)14(3)8-15/h6-8,12,20H,9-11H2,1-5H3,(H,19,22)/t12-,18-/m1/s1
InChIKeyVYTAONWKLRDLIJ-KZULUSFZSA-N
MW317.50 g/mol
LogP4.05
Rot. Bonds1

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

(5R,9R)-2-(3,4-dimethylphenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 706643) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is (5R,9R)-2-(3,4-dimethylphenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name(5R,9R)-2-(3,4-dimethylphenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID706643
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name(5R,9R)-2-(3,4-dimethylphenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCc1ccc(N2N[C@@]3(C[C@H](C)CC(C)(C)C3)NC2=S)cc1C
InChIInChI=1S/C18H27N3S/c1-12-9-17(4,5)11-18(10-12)19-16(22)21(20-18)15-7-6-13(2)14(3)8-15/h6-8,12,20H,9-11H2,1-5H3,(H,19,22)/t12-,18-/m1/s1
InChIKeyVYTAONWKLRDLIJ-KZULUSFZSA-N
XLogP4.05
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.05
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

(5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 704189
(5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 919922
(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
5,5-dibutyl-2-(3,4-dimethylphenyl)-1,2,4-triazolidine-3-thione
CID 18891858
2-(3,4-dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
CID 2936390
8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 802513
(5R)-5-(2,4-dichlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
CID 1045633
8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 100600264
1-(3,4-dimethylphenyl)-N,5,5-trimethylpyrrolidin-3-amine
CID 117018211
2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 100600232

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-2-(3,4-dimethylphenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of (5R,9R)-2-(3,4-dimethylphenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione (CID 706643) is (5R,9R)-2-(3,4-dimethylphenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for (5R,9R)-2-(3,4-dimethylphenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for (5R,9R)-2-(3,4-dimethylphenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione is Cc1ccc(N2N[C@@]3(C[C@H](C)CC(C)(C)C3)NC2=S)cc1C.
What is the InChIKey of (5R,9R)-2-(3,4-dimethylphenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is VYTAONWKLRDLIJ-KZULUSFZSA-N. The full InChI is InChI=1S/C18H27N3S/c1-12-9-17(4,5)11-18(10-12)19-16(22)21(20-18)15-7-6-13(2)14(3)8-15/h6-8,12,20H,9-11H2,1-5H3,(H,19,22)/t12-,18-/m1/s1.
What are the key properties of (5R,9R)-2-(3,4-dimethylphenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione?
(5R,9R)-2-(3,4-dimethylphenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 317.50 g/mol, XLogP of 4.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-2-(3,4-dimethylphenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 706643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).