dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

C17H25N3O4S2 — CID 17381831

IUPACdimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCN1CCC(NC(=S)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)CC1
InChIInChI=1S/C17H25N3O4S2/c1-5-20-8-6-11(7-9-20)18-17(25)19-14-12(15(21)23-3)10(2)13(26-14)16(22)24-4/h11H,5-9H2,1-4H3,(H2,18,19,25)
InChIKeyFLWJVXIMHCJFJN-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.40
Rot. Bonds5

About dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 17381831) has the molecular formula C17H25N3O4S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID17381831
Molecular FormulaC17H25N3O4S2
Molecular Weight399.54 g/mol
Exact Mass399.13
IUPAC Namedimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCN1CCC(NC(=S)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)CC1
InChIInChI=1S/C17H25N3O4S2/c1-5-20-8-6-11(7-9-20)18-17(25)19-14-12(15(21)23-3)10(2)13(26-14)16(22)24-4/h11H,5-9H2,1-4H3,(H2,18,19,25)
InChIKeyFLWJVXIMHCJFJN-UHFFFAOYSA-N
XLogP2.40
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-carbamoyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17375378
dimethyl 5-(decylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19651259
dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 7605872
dimethyl 3-methyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 19652770
dimethyl 3-methyl-5-(prop-2-enylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 17284331
dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653824
dimethyl 5-[1-(1-adamantyl)ethylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19651652
dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1246820
diethyl 5-(cyclohexylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693670
dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate
CID 2862167
methyl 4-methyl-2-(propanoylamino)-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17063743
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (CID 17381831) is dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is CCN1CCC(NC(=S)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)CC1.
What is the InChIKey of dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is FLWJVXIMHCJFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S2/c1-5-20-8-6-11(7-9-20)18-17(25)19-14-12(15(21)23-3)10(2)13(26-14)16(22)24-4/h11H,5-9H2,1-4H3,(H2,18,19,25).
What are the key properties of dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 399.54 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(1-ethylpiperidin-4-yl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 17381831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).