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

C13H18N2O2S2 — CID 4610944

IUPACmethyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N1CCC(C)CC1
InChIInChI=1S/C13H18N2O2S2/c1-9-3-6-15(7-4-9)13(18)14-10-5-8-19-11(10)12(16)17-2/h5,8-9H,3-4,6-7H2,1-2H3,(H,14,18)
InChIKeyCCAJPIVYWHDAAQ-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.96
Rot. Bonds2

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

methyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate (PubChem CID 4610944) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is methyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
PubChem CID4610944
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Namemethyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N1CCC(C)CC1
InChIInChI=1S/C13H18N2O2S2/c1-9-3-6-15(7-4-9)13(18)14-10-5-8-19-11(10)12(16)17-2/h5,8-9H,3-4,6-7H2,1-2H3,(H,14,18)
InChIKeyCCAJPIVYWHDAAQ-UHFFFAOYSA-N
XLogP2.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
CID 4610946
Methyl 3-{[cyclohexyl(methyl)carbamothioyl]amino}thiophene-2-carboxylate
CID 4610977
Methyl 3-[(cyclohexylcarbamoyl)amino]thiophene-2-carboxylate
CID 896453
Methyl 3-({[4-(2-fluorophenyl)piperazin-1-yl]carbonothioyl}amino)thiophene-2-carboxylate
CID 3389621
Methyl 3-[(anilinocarbonothioyl)amino]thiophene-2-carboxylate
CID 6621269
Methyl 3-[(3-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
CID 9550246
Methyl 3-[(piperidin-1-ylcarbonothioyl)amino]thiophene-2-carboxylate
CID 9551121
Methyl 3-{[(2-methylpiperidin-1-yl)carbonothioyl]amino}thiophene-2-carboxylate
CID 9551122
Methyl 3-({[4-(4-fluorophenyl)piperazin-1-yl]carbonothioyl}amino)thiophene-2-carboxylate
CID 12005375
Methyl 3-[(4-ethylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate
CID 16193786
Methyl 3-{[(4-methylpiperazin-1-yl)carbonothioyl]amino}thiophene-2-carboxylate
CID 16193936
Methyl 3-{[(2,6-dimethylpiperidin-1-yl)carbonothioyl]amino}thiophene-2-carboxylate
CID 16193787

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate (CID 4610944) is methyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)N1CCC(C)CC1.
What is the InChIKey of methyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate?
The InChIKey is CCAJPIVYWHDAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-9-3-6-15(7-4-9)13(18)14-10-5-8-19-11(10)12(16)17-2/h5,8-9H,3-4,6-7H2,1-2H3,(H,14,18).
What are the key properties of methyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate?
methyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 4610944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).