1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide

C13H16ClN3OS — CID 107160880

IUPAC1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(C(=O)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C13H16ClN3OS/c1-13(12(15)19)4-6-17(7-5-13)11(18)10-3-2-9(14)8-16-10/h2-3,8H,4-7H2,1H3,(H2,15,19)
InChIKeyAIKMUEAAYOEODS-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.26
Rot. Bonds2

About 1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide

1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide (PubChem CID 107160880) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide
PubChem CID107160880
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(C(=O)c2ccc(Cl)cn2)CC1
InChIInChI=1S/C13H16ClN3OS/c1-13(12(15)19)4-6-17(7-5-13)11(18)10-3-2-9(14)8-16-10/h2-3,8H,4-7H2,1H3,(H2,15,19)
InChIKeyAIKMUEAAYOEODS-UHFFFAOYSA-N
XLogP2.26
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-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

1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbonitrile
CID 113364813
(5-chloro-2-pyridinyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727395
(5-chloro-2-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 78995303
4-methyl-1-(1,3-thiazole-4-carbonyl)piperidine-4-carbothioamide
CID 107161029
3-amino-1-(5-chloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 107322971
1-(5-chloropyridine-2-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77038922
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-pyridinyl)methanone
CID 120818056
1-benzoyl-4-methylpiperidine-4-carbothioamide
CID 107160872
(5-chloro-2-pyridinyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135113554
1-(2-hydroxybenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107161017
1-(4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107161015
8-(5-chloropyridine-2-carbonyl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165427661

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide?
The IUPAC name of 1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide (CID 107160880) is 1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide is CC1(C(N)=S)CCN(C(=O)c2ccc(Cl)cn2)CC1.
What is the InChIKey of 1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide?
The InChIKey is AIKMUEAAYOEODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-13(12(15)19)4-6-17(7-5-13)11(18)10-3-2-9(14)8-16-10/h2-3,8H,4-7H2,1H3,(H2,15,19).
What are the key properties of 1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide?
1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide has a molecular weight of 297.81 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropyridine-2-carbonyl)-4-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 107160880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).