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

C17H24BrN3S — CID 100600232

IUPAC2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC(C)(C)C1CCC2(CC1)NC(=S)N(c1ccc(Br)cc1)N2
InChIInChI=1S/C17H24BrN3S/c1-16(2,3)12-8-10-17(11-9-12)19-15(22)21(20-17)14-6-4-13(18)5-7-14/h4-7,12,20H,8-11H2,1-3H3,(H,19,22)
InChIKeyLOYFIEUGIUEAGR-UHFFFAOYSA-N
MW382.37 g/mol
LogP4.58
Rot. Bonds1

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

2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 100600232) has the molecular formula C17H24BrN3S and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID100600232
Molecular FormulaC17H24BrN3S
Molecular Weight382.37 g/mol
Exact Mass381.09
IUPAC Name2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC(C)(C)C1CCC2(CC1)NC(=S)N(c1ccc(Br)cc1)N2
InChIInChI=1S/C17H24BrN3S/c1-16(2,3)12-8-10-17(11-9-12)19-15(22)21(20-17)14-6-4-13(18)5-7-14/h4-7,12,20H,8-11H2,1-3H3,(H,19,22)
InChIKeyLOYFIEUGIUEAGR-UHFFFAOYSA-N
XLogP4.58
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 54.58
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

8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 100600264
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
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
(5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 919922
1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile
CID 65401842
(5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
CID 100599146
N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline
CID 65385986
(5S)-5-cyclopropyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 822674
2-[1-(4-bromophenyl)piperidin-4-yl]propan-2-ol
CID 71093677
1-[1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexyl]-N-methylmethanamine
CID 63509614

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione (CID 100600232) is 2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione is CC(C)(C)C1CCC2(CC1)NC(=S)N(c1ccc(Br)cc1)N2.
What is the InChIKey of 2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is LOYFIEUGIUEAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3S/c1-16(2,3)12-8-10-17(11-9-12)19-15(22)21(20-17)14-6-4-13(18)5-7-14/h4-7,12,20H,8-11H2,1-3H3,(H,19,22).
What are the key properties of 2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione?
2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 382.37 g/mol, XLogP of 4.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-8-tert-butyl-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 100600232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).