7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione

C14H19N3S — CID 3978781

IUPAC7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC1CCCC2(C1)NC(=S)N(c1ccccc1)N2
InChIInChI=1S/C14H19N3S/c1-11-6-5-9-14(10-11)15-13(18)17(16-14)12-7-3-2-4-8-12/h2-4,7-8,11,16H,5-6,9-10H2,1H3,(H,15,18)
InChIKeyWEXJHDPBRVCLJX-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.79
Rot. Bonds1

About 7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione

7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 3978781) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID3978781
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC1CCCC2(C1)NC(=S)N(c1ccccc1)N2
InChIInChI=1S/C14H19N3S/c1-11-6-5-9-14(10-11)15-13(18)17(16-14)12-7-3-2-4-8-12/h2-4,7-8,11,16H,5-6,9-10H2,1H3,(H,15,18)
InChIKeyWEXJHDPBRVCLJX-UHFFFAOYSA-N
XLogP2.79
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.79
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

N,2-Diphenylhydrazinecarbothioamide
CID 775364
8-(2-Methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 703114
2-Phenyl-1,2,4-triazaspiro[4.5]dec-3-ene-3-thiol
CID 749973
5-Methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906079
2-(4-Chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906508
4-(2-Methylphenyl)-3-thiosemicarbazide
CID 737133
3-Amino-1-(4-methylphenyl)thiourea
CID 737132
1-(Tert-butylamino)-3-(4-methylphenyl)thiourea
CID 2731984
1-(Tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2731986
2-Phenyl-6-(prop-2-en-1-yl)-1,2,4-triazaspiro[4.5]decan-3-one
CID 2830487
5-Hexyl-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 3104627
2-(3,4-Dimethylphenyl)-5,5-dipropyl-1,2,4-triazolidine-3-thione
CID 706657

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione (CID 3978781) is 7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione is CC1CCCC2(C1)NC(=S)N(c1ccccc1)N2.
What is the InChIKey of 7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is WEXJHDPBRVCLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-11-6-5-9-14(10-11)15-13(18)17(16-14)12-7-3-2-4-8-12/h2-4,7-8,11,16H,5-6,9-10H2,1H3,(H,15,18).
What are the key properties of 7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione?
7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 261.39 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 3978781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).