ethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate

C20H25N3O2S2 — CID 19653821

IUPACethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C20H25N3O2S2/c1-4-25-19(24)17-16(15-8-6-5-7-9-15)14(2)27-18(17)21-20(26)23-12-10-22(3)11-13-23/h5-9H,4,10-13H2,1-3H3,(H,21,26)
InChIKeyPSZBMABCBLQDMS-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.84
Rot. Bonds4

About ethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate

ethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 19653821) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate
PubChem CID19653821
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Nameethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C20H25N3O2S2/c1-4-25-19(24)17-16(15-8-6-5-7-9-15)14(2)27-18(17)21-20(26)23-12-10-22(3)11-13-23/h5-9H,4,10-13H2,1-3H3,(H,21,26)
InChIKeyPSZBMABCBLQDMS-UHFFFAOYSA-N
XLogP3.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate (CID 19653821) is ethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is PSZBMABCBLQDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-4-25-19(24)17-16(15-8-6-5-7-9-15)14(2)27-18(17)21-20(26)23-12-10-22(3)11-13-23/h5-9H,4,10-13H2,1-3H3,(H,21,26).
What are the key properties of ethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate?
ethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19653821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).