8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione

C18H27N3S — CID 100600264

IUPAC8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCc1ccc(N2NC3(CCC(C(C)(C)C)CC3)NC2=S)cc1
InChIInChI=1S/C18H27N3S/c1-13-5-7-15(8-6-13)21-16(22)19-18(20-21)11-9-14(10-12-18)17(2,3)4/h5-8,14,20H,9-12H2,1-4H3,(H,19,22)
InChIKeyNMWHVIGCRIHPGA-UHFFFAOYSA-N
MW317.50 g/mol
LogP4.13
Rot. Bonds1

About 8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione

8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 100600264) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID100600264
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCc1ccc(N2NC3(CCC(C(C)(C)C)CC3)NC2=S)cc1
InChIInChI=1S/C18H27N3S/c1-13-5-7-15(8-6-13)21-16(22)19-18(20-21)11-9-14(10-12-18)17(2,3)4/h5-8,14,20H,9-12H2,1-4H3,(H,19,22)
InChIKeyNMWHVIGCRIHPGA-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
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-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 100600232
8-tert-butyl-2-(4-chlorophenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 703064
8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 802513
(5S,9R)-7,7,9-trimethyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 704189
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
(2R)-8-tert-butyl-2-methyl-4-(4-methylphenyl)-1-thia-4-azaspiro[4.5]decan-3-one
CID 26477918
(5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 919922
N-[4-[4-tert-butyl-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 19891768
(5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 822674
1-[2-(4-tert-butylpiperidin-1-yl)ethyl]-4-(4-methylphenyl)piperazine
CID 171069605
[4-tert-butyl-1-[(4-methylphenyl)methyl]cyclohexyl]methanamine
CID 63523406

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione (CID 100600264) is 8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione is Cc1ccc(N2NC3(CCC(C(C)(C)C)CC3)NC2=S)cc1.
What is the InChIKey of 8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is NMWHVIGCRIHPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3S/c1-13-5-7-15(8-6-13)21-16(22)19-18(20-21)11-9-14(10-12-18)17(2,3)4/h5-8,14,20H,9-12H2,1-4H3,(H,19,22).
What are the key properties of 8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione?
8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 317.50 g/mol, XLogP of 4.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 100600264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).