1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide

C15H19ClN2OS2 — CID 106861314

IUPAC1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(C(=O)c2ccc(C)cc2Cl)CC1
InChIInChI=1S/C15H19ClN2OS2/c1-10-3-4-11(12(16)9-10)13(19)18-7-5-15(21-2,6-8-18)14(17)20/h3-4,9H,5-8H2,1-2H3,(H2,17,20)
InChIKeyGTILOJIILWKEIN-UHFFFAOYSA-N
MW342.92 g/mol
LogP3.27
Rot. Bonds3

About 1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide

1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide (PubChem CID 106861314) has the molecular formula C15H19ClN2OS2 and a molecular weight of 342.92 g/mol. Its IUPAC name is 1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
PubChem CID106861314
Molecular FormulaC15H19ClN2OS2
Molecular Weight342.92 g/mol
Exact Mass342.06
IUPAC Name1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(C(=O)c2ccc(C)cc2Cl)CC1
InChIInChI=1S/C15H19ClN2OS2/c1-10-3-4-11(12(16)9-10)13(19)18-7-5-15(21-2,6-8-18)14(17)20/h3-4,9H,5-8H2,1-2H3,(H2,17,20)
InChIKeyGTILOJIILWKEIN-UHFFFAOYSA-N
XLogP3.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.92
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 107939042
1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 114343646
1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide
CID 106861309
1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 107939043
2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 106861304
(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 66129114
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-chloro-4-methylbenzamide
CID 106861279
1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide
CID 106861306
1-(2-chlorofuran-3-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 106689355
4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide
CID 2050568
(2-chloro-4-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 100520261

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The IUPAC name of 1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide (CID 106861314) is 1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide is CSC1(C(N)=S)CCN(C(=O)c2ccc(C)cc2Cl)CC1.
What is the InChIKey of 1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The InChIKey is GTILOJIILWKEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS2/c1-10-3-4-11(12(16)9-10)13(19)18-7-5-15(21-2,6-8-18)14(17)20/h3-4,9H,5-8H2,1-2H3,(H2,17,20).
What are the key properties of 1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide has a molecular weight of 342.92 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide is sourced from PubChem (CID 106861314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).