N-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide

C13H17ClN3OS+ — CID 7375562

IUPACN-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide
SMILESC[NH+]1CCN(C(=S)C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H16ClN3OS/c1-16-6-8-17(9-7-16)13(19)12(18)15-11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3,(H,15,18)/p+1
InChIKeyZDYSDAZBEFXTBS-UHFFFAOYSA-O
MW298.82 g/mol
LogP0.44
Rot. Bonds1

About N-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide

N-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide (PubChem CID 7375562) has the molecular formula C13H17ClN3OS+ and a molecular weight of 298.82 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide
PubChem CID7375562
Molecular FormulaC13H17ClN3OS+
Molecular Weight298.82 g/mol
Exact Mass298.08
IUPAC NameN-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide
SMILESC[NH+]1CCN(C(=S)C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H16ClN3OS/c1-16-6-8-17(9-7-16)13(19)12(18)15-11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3,(H,15,18)/p+1
InChIKeyZDYSDAZBEFXTBS-UHFFFAOYSA-O
XLogP0.44
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 50.44
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

1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea
CID 7318966
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
N-phenyl-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 5101723
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-(4-chlorophenyl)-2-oxopropanamide
CID 4252596
N-[3-chloro-4-[(2-piperidin-1-yl-2-sulfanylideneacetyl)amino]phenyl]-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17384563
N-(4-ethoxyphenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 2976563
methyl 4-[(2-morpholin-4-yl-2-sulfanylideneacetyl)amino]benzoate
CID 6421421
N-(4-chlorophenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507441
N-(4-chlorophenyl)-4-propylpiperazin-4-ium-1-carboxamide
CID 9166248
N-(1-carbamothioylpiperidin-4-yl)-N'-(4-chlorophenyl)oxamide
CID 57397441
3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide (CID 7375562) is N-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide is C[NH+]1CCN(C(=S)C(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide?
The InChIKey is ZDYSDAZBEFXTBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16ClN3OS/c1-16-6-8-17(9-7-16)13(19)12(18)15-11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3,(H,15,18)/p+1.
What are the key properties of N-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide?
N-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide has a molecular weight of 298.82 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylideneacetamide is sourced from PubChem (CID 7375562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).