2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione

C14H27N3S — CID 100601184

IUPAC2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione
SMILESCN1NC2(CCCCCCCCCCC2)NC1=S
InChIInChI=1S/C14H27N3S/c1-17-13(18)15-14(16-17)11-9-7-5-3-2-4-6-8-10-12-14/h16H,2-12H2,1H3,(H,15,18)
InChIKeyKIZDGYDAYUGRMO-UHFFFAOYSA-N
MW269.46 g/mol
LogP3.31
Rot. Bonds

About 2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione

2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione (PubChem CID 100601184) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione.

Molecular Properties

Compound Name2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione
PubChem CID100601184
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione
SMILESCN1NC2(CCCCCCCCCCC2)NC1=S
InChIInChI=1S/C14H27N3S/c1-17-13(18)15-14(16-17)11-9-7-5-3-2-4-6-8-10-12-14/h16H,2-12H2,1H3,(H,15,18)
InChIKeyKIZDGYDAYUGRMO-UHFFFAOYSA-N
XLogP3.31
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 53.31
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

7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione
CID 135798417
2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one
CID 5300786
1-methyl-1,3-diazaspiro[4.4]nonane-2,4-dithione
CID 171384862
8-methyl-2-(3-methylbutyl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 939883
2-tert-butyl-8-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 950158
7-methyl-2-morpholin-4-ylspiro[1,2,3,3a,4,6-hexahydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cyclopentane]-8-thione
CID 20836083
8-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 802513
2-(3-methylphenyl)-1,2,4-triazaspiro[4.6]undecan-3-one
CID 46367653
2-tert-butyl-8-(2-methylbutan-2-yl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 848078
8-benzyl-2-butyl-1,2,4,8-tetrazaspiro[4.5]decane-3-thione
CID 100600729
3-methyl-2,4-dimethylidene-1,3-diazaspiro[4.5]decane
CID 170232639
8-tert-butyl-2-(4-methylphenyl)-1,2,4-triazaspiro[4.5]decane-3-thione
CID 100600264

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione?
The IUPAC name of 2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione (CID 100601184) is 2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione.
What is the SMILES notation for 2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione?
The canonical SMILES for 2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione is CN1NC2(CCCCCCCCCCC2)NC1=S.
What is the InChIKey of 2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione?
The InChIKey is KIZDGYDAYUGRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-17-13(18)15-14(16-17)11-9-7-5-3-2-4-6-8-10-12-14/h16H,2-12H2,1H3,(H,15,18).
What are the key properties of 2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione?
2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione has a molecular weight of 269.46 g/mol, XLogP of 3.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione is sourced from PubChem (CID 100601184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).