ethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate

C15H25N5O2S2 — CID 131976680

IUPACethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCCCc1c(C)sc(NC(=S)NN2CNNC2)c1C(=O)OCC
InChIInChI=1S/C15H25N5O2S2/c1-4-6-7-11-10(3)24-13(12(11)14(21)22-5-2)18-15(23)19-20-8-16-17-9-20/h16-17H,4-9H2,1-3H3,(H2,18,19,23)
InChIKeyQLEXSDJEOOAFKK-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.10
Rot. Bonds7

About ethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate

ethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 131976680) has the molecular formula C15H25N5O2S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is ethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID131976680
Molecular FormulaC15H25N5O2S2
Molecular Weight371.53 g/mol
Exact Mass371.14
IUPAC Nameethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCCCc1c(C)sc(NC(=S)NN2CNNC2)c1C(=O)OCC
InChIInChI=1S/C15H25N5O2S2/c1-4-6-7-11-10(3)24-13(12(11)14(21)22-5-2)18-15(23)19-20-8-16-17-9-20/h16-17H,4-9H2,1-3H3,(H2,18,19,23)
InChIKeyQLEXSDJEOOAFKK-UHFFFAOYSA-N
XLogP2.10
TPSA77.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate
CID 118491416
ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 2373846
methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19687045
ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate
CID 68514923
ethyl 2-(morpholin-4-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653754
ethyl 2-[[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 2373718
ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 8659208
ethyl 2-(octylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19651069
ethyl 2-(octylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19651075
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 8728440

Frequently Asked Questions

What is the IUPAC name of ethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate (CID 131976680) is ethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate is CCCCc1c(C)sc(NC(=S)NN2CNNC2)c1C(=O)OCC.
What is the InChIKey of ethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is QLEXSDJEOOAFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2S2/c1-4-6-7-11-10(3)24-13(12(11)14(21)22-5-2)18-15(23)19-20-8-16-17-9-20/h16-17H,4-9H2,1-3H3,(H2,18,19,23).
What are the key properties of ethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate?
ethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 371.53 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 131976680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).