methyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate

C16H18N4O2S2 — CID 46506403

IUPACmethyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H18N4O2S2/c1-22-15(21)14-12(5-11-24-14)18-16(23)20-9-7-19(8-10-20)13-4-2-3-6-17-13/h2-6,11H,7-10H2,1H3,(H,18,23)
InChIKeyCHDVXEHZONRPSO-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.45
Rot. Bonds3

About methyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate

methyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate (PubChem CID 46506403) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is methyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate
PubChem CID46506403
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC Namemethyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C16H18N4O2S2/c1-22-15(21)14-12(5-11-24-14)18-16(23)20-9-7-19(8-10-20)13-4-2-3-6-17-13/h2-6,11H,7-10H2,1H3,(H,18,23)
InChIKeyCHDVXEHZONRPSO-UHFFFAOYSA-N
XLogP2.45
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162676917
Methyl 3-amino-6-(pyridin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate
CID 50907061
Ethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 2816732
methyl 3-(N-(1-(pyridin-2-yl)pyrrolidin-3-yl)sulfamoyl)thiophene-2-carboxylate
CID 76149431
Methyl 3-(6-(piperidin-1-yl)pyrimidine-4-carboxamido)thiophene-2-carboxylate
CID 91628646
Methyl 3-[[2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 36129120
Methyl 3-[[2-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 67562461
Ethyl 5-ethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 24446212
Methyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 24565783
Methyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 31377249
Methyl 3-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 36295627
Ethyl 2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 38559486

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate (CID 46506403) is methyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)N1CCN(c2ccccn2)CC1.
What is the InChIKey of methyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate?
The InChIKey is CHDVXEHZONRPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-22-15(21)14-12(5-11-24-14)18-16(23)20-9-7-19(8-10-20)13-4-2-3-6-17-13/h2-6,11H,7-10H2,1H3,(H,18,23).
What are the key properties of methyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate?
methyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate has a molecular weight of 362.48 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-pyridin-2-ylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 46506403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).