[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

C13H17ClN4OS2 — CID 9456891

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C13H17ClN4OS2/c1-17-4-6-18(7-5-17)13(20)21-9-12(19)16-11-3-2-10(14)8-15-11/h2-3,8H,4-7,9H2,1H3,(H,15,16,19)
InChIKeyUFCUYXZHYYLAFS-UHFFFAOYSA-N
MW344.89 g/mol
LogP1.94
Rot. Bonds3

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (PubChem CID 9456891) has the molecular formula C13H17ClN4OS2 and a molecular weight of 344.89 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
PubChem CID9456891
Molecular FormulaC13H17ClN4OS2
Molecular Weight344.89 g/mol
Exact Mass344.05
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C13H17ClN4OS2/c1-17-4-6-18(7-5-17)13(20)21-9-12(19)16-11-3-2-10(14)8-15-11/h2-3,8H,4-7,9H2,1H3,(H,15,16,19)
InChIKeyUFCUYXZHYYLAFS-UHFFFAOYSA-N
XLogP1.94
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate 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

N-(5-chloro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 35271440
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9423111
S-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethenylbut-2-enethioate
CID 123589003
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate
CID 9456668
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129346
[2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate
CID 2068424
N-(5-chloro-2-pyridinyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 4692251
N-(5-chloro-2-pyridinyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 17066612
N-(5-chloro-2-pyridinyl)-2-piperazin-1-ylacetamide
CID 28881141
N-(5-chloro-2-pyridinyl)-2-(2-methylphenyl)sulfanylacetamide
CID 34135048
[2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] (2S,6S)-2,6-dimethylmorpholine-4-carbodithioate
CID 99935291
N-(5-chloro-2-pyridinyl)-2-[(1S)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 943818

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (CID 9456891) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCC(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The InChIKey is UFCUYXZHYYLAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS2/c1-17-4-6-18(7-5-17)13(20)21-9-12(19)16-11-3-2-10(14)8-15-11/h2-3,8H,4-7,9H2,1H3,(H,15,16,19).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate has a molecular weight of 344.89 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 9456891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).