2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione

C15H20ClN3S — CID 704455

IUPAC2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCCC1CCC2(CC1)NC(=S)N(c1ccc(Cl)cc1)N2
InChIInChI=1S/C15H20ClN3S/c1-2-11-7-9-15(10-8-11)17-14(20)19(18-15)13-5-3-12(16)4-6-13/h3-6,11,18H,2,7-10H2,1H3,(H,17,20)
InChIKeyVDMQEYPKTMKDTH-UHFFFAOYSA-N
MW309.87 g/mol
LogP3.84
Rot. Bonds2

About 2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione

2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 704455) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID704455
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC Name2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCCC1CCC2(CC1)NC(=S)N(c1ccc(Cl)cc1)N2
InChIInChI=1S/C15H20ClN3S/c1-2-11-7-9-15(10-8-11)17-14(20)19(18-15)13-5-3-12(16)4-6-13/h3-6,11,18H,2,7-10H2,1H3,(H,17,20)
InChIKeyVDMQEYPKTMKDTH-UHFFFAOYSA-N
XLogP3.84
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 53.84
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-(2-Methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 703114
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
7-Methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 3978781
1-(3-Chloroanilino)-3-(3-methylphenyl)thiourea
CID 2429573
5-Ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione
CID 2884412
5-(4-Chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
CID 3779856
3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
CID 3006070
2-(4-Chlorophenyl)-5-ethyl-5-methyl-2,5-dihydro-1H-1,2,4-triazole-3-thiol
CID 2936538
8-Ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 749688
8-Methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 802513
6-Methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 3741616

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione (CID 704455) is 2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione is CCC1CCC2(CC1)NC(=S)N(c1ccc(Cl)cc1)N2.
What is the InChIKey of 2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is VDMQEYPKTMKDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S/c1-2-11-7-9-15(10-8-11)17-14(20)19(18-15)13-5-3-12(16)4-6-13/h3-6,11,18H,2,7-10H2,1H3,(H,17,20).
What are the key properties of 2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione?
2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 309.87 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 704455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).