2-(4-chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione

C14H18ClN3S — CID 4540019

IUPAC2-(4-chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC1CCCC2(C1)NC(=S)N(c1ccc(Cl)cc1)N2
InChIInChI=1S/C14H18ClN3S/c1-10-3-2-8-14(9-10)16-13(19)18(17-14)12-6-4-11(15)5-7-12/h4-7,10,17H,2-3,8-9H2,1H3,(H,16,19)
InChIKeyUDTAIPLUPFVHAC-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.45
Rot. Bonds1

About 2-(4-chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione

2-(4-chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 4540019) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID4540019
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name2-(4-chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESCC1CCCC2(C1)NC(=S)N(c1ccc(Cl)cc1)N2
InChIInChI=1S/C14H18ClN3S/c1-10-3-2-8-14(9-10)16-13(19)18(17-14)12-6-4-11(15)5-7-12/h4-7,10,17H,2-3,8-9H2,1H3,(H,16,19)
InChIKeyUDTAIPLUPFVHAC-UHFFFAOYSA-N
XLogP3.45
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.45
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

(Aminomethylamino)((4-chlorophenyl)amino)methane-1-thione
CID 2060916
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-(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
4-(4-Chloro-ortho-tolyl)-3-thiosemicarbazide
CID 2730999
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)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of 2-(4-chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione (CID 4540019) is 2-(4-chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for 2-(4-chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for 2-(4-chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione is CC1CCCC2(C1)NC(=S)N(c1ccc(Cl)cc1)N2.
What is the InChIKey of 2-(4-chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is UDTAIPLUPFVHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-10-3-2-8-14(9-10)16-13(19)18(17-14)12-6-4-11(15)5-7-12/h4-7,10,17H,2-3,8-9H2,1H3,(H,16,19).
What are the key properties of 2-(4-chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione?
2-(4-chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 295.84 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 4540019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).