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

C14H17ClN2OS — CID 106861309

IUPAC1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide
SMILESCc1ccc(C(=O)N2CCC(C(N)=S)CC2)c(Cl)c1
InChIInChI=1S/C14H17ClN2OS/c1-9-2-3-11(12(15)8-9)14(18)17-6-4-10(5-7-17)13(16)19/h2-3,8,10H,4-7H2,1H3,(H2,16,19)
InChIKeyVDEPSGADIOIPOX-UHFFFAOYSA-N
MW296.82 g/mol
LogP2.79
Rot. Bonds2

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

1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide (PubChem CID 106861309) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide
PubChem CID106861309
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide
SMILESCc1ccc(C(=O)N2CCC(C(N)=S)CC2)c(Cl)c1
InChIInChI=1S/C14H17ClN2OS/c1-9-2-3-11(12(15)8-9)14(18)17-6-4-10(5-7-17)13(16)19/h2-3,8,10H,4-7H2,1H3,(H2,16,19)
InChIKeyVDEPSGADIOIPOX-UHFFFAOYSA-N
XLogP2.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
2-[4-(2-chloro-4-methylbenzoyl)piperazin-1-yl]propanethioamide
CID 106861304
1-(2-chloro-4-methylbenzoyl)pyrrolidine-2-carbothioamide
CID 106861306
1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 106861314
(4-amino-3-ethylpiperidin-1-yl)-(2-chloro-4-methylphenyl)methanone
CID 106862298
(2-chloro-4-methylphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 106864067
[4-(2-chloroethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106863992
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106863993
1-(2-fluoro-3-methylbenzoyl)piperidine-4-carbothioamide
CID 81477321
1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide
CID 104851586
1-(4-fluoro-2-hydroxybenzoyl)piperidine-4-carbothioamide
CID 107014936
[2-(1-aminoethyl)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106862126

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide?
The IUPAC name of 1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide (CID 106861309) is 1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide.
What is the SMILES notation for 1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide?
The canonical SMILES for 1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide is Cc1ccc(C(=O)N2CCC(C(N)=S)CC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide?
The InChIKey is VDEPSGADIOIPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-9-2-3-11(12(15)8-9)14(18)17-6-4-10(5-7-17)13(16)19/h2-3,8,10H,4-7H2,1H3,(H2,16,19).
What are the key properties of 1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide?
1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide has a molecular weight of 296.82 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide is sourced from PubChem (CID 106861309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).