methyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate

C19H22N2O2S2 — CID 19653703

IUPACmethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCCCC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C19H22N2O2S2/c1-13-15(14-9-5-3-6-10-14)16(18(22)23-2)17(25-13)20-19(24)21-11-7-4-8-12-21/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,20,24)
InChIKeyDNYRAKQGXMZYRK-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.69
Rot. Bonds3

About methyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate

methyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate (PubChem CID 19653703) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is methyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
PubChem CID19653703
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Namemethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCCCC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C19H22N2O2S2/c1-13-15(14-9-5-3-6-10-14)16(18(22)23-2)17(25-13)20-19(24)21-11-7-4-8-12-21/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,20,24)
InChIKeyDNYRAKQGXMZYRK-UHFFFAOYSA-N
XLogP4.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate (CID 19653703) is methyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2CCCCC2)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate?
The InChIKey is DNYRAKQGXMZYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-13-15(14-9-5-3-6-10-14)16(18(22)23-2)17(25-13)20-19(24)21-11-7-4-8-12-21/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,20,24).
What are the key properties of methyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate?
methyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19653703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).