methyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-3-carboxylate

C16H25N3O2S2 — CID 1296868

IUPACmethyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)N2CCN(CC)CC2)c1C(=O)OC
InChIInChI=1S/C16H25N3O2S2/c1-5-12-11(3)23-14(13(12)15(20)21-4)17-16(22)19-9-7-18(6-2)8-10-19/h5-10H2,1-4H3,(H,17,22)
InChIKeyHOAAKHGIIAYNNX-UHFFFAOYSA-N
MW355.53 g/mol
LogP2.74
Rot. Bonds4

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

methyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-3-carboxylate (PubChem CID 1296868) has the molecular formula C16H25N3O2S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is methyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-3-carboxylate
PubChem CID1296868
Molecular FormulaC16H25N3O2S2
Molecular Weight355.53 g/mol
Exact Mass355.14
IUPAC Namemethyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)N2CCN(CC)CC2)c1C(=O)OC
InChIInChI=1S/C16H25N3O2S2/c1-5-12-11(3)23-14(13(12)15(20)21-4)17-16(22)19-9-7-18(6-2)8-10-19/h5-10H2,1-4H3,(H,17,22)
InChIKeyHOAAKHGIIAYNNX-UHFFFAOYSA-N
XLogP2.74
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-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

Related Compounds

Ethyl 4,5-dimethyl-2-[(piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 691671
Ethyl 2-[(aminocarbonyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 671916
Ethyl 2-{[(tert-butylamino)carbonyl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 2810964
Ethyl 4,5-dimethyl-2-[(morpholinocarbothioyl)amino]-3-thiophenecarboxylate
CID 2816737
Methyl 6-methyl-2-{[2,2,2-trifluoro-1-(propionylamino)-1-(trifluoromethyl)ethyl]amino}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 1046746
ethyl 2-[(N-butylglycyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1657161
Methyl 2-{[(2,6-dimethyl-4-morpholinyl)carbonothioyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxylate
CID 2955119
Diethyl 3-methyl-5-[3-(4-methylpiperazin-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 1115164
ethyl 2-[(4-methylpiperazine-1-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8030846
ethyl 6-acetyl-2-(morpholine-4-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 10317711
2-(3-Acetyl-thioureido)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 845689
Methyl 5-methyl-2-({[4-(2-phenylethyl)-1-piperazinyl]carbonothioyl}amino)-3-thiophenecarboxylate
CID 1247121

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-3-carboxylate (CID 1296868) is methyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=S)N2CCN(CC)CC2)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-3-carboxylate?
The InChIKey is HOAAKHGIIAYNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S2/c1-5-12-11(3)23-14(13(12)15(20)21-4)17-16(22)19-9-7-18(6-2)8-10-19/h5-10H2,1-4H3,(H,17,22).
What are the key properties of methyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-3-carboxylate?
methyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-3-carboxylate has a molecular weight of 355.53 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 1296868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).