methyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate

C15H20N6O3S2 — CID 2212063

IUPACmethyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)Nn2cnnc2)c(C(=O)OC)c1C
InChIInChI=1S/C15H20N6O3S2/c1-5-20(6-2)13(22)11-9(3)10(14(23)24-4)12(26-11)18-15(25)19-21-7-16-17-8-21/h7-8H,5-6H2,1-4H3,(H2,18,19,25)
InChIKeyLDQRPMPKUYBCHY-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.86
Rot. Bonds6

About methyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate

methyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 2212063) has the molecular formula C15H20N6O3S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID2212063
Molecular FormulaC15H20N6O3S2
Molecular Weight396.50 g/mol
Exact Mass396.10
IUPAC Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)Nn2cnnc2)c(C(=O)OC)c1C
InChIInChI=1S/C15H20N6O3S2/c1-5-20(6-2)13(22)11-9(3)10(14(23)24-4)12(26-11)18-15(25)19-21-7-16-17-8-21/h7-8H,5-6H2,1-4H3,(H2,18,19,25)
InChIKeyLDQRPMPKUYBCHY-UHFFFAOYSA-N
XLogP1.86
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate (CID 2212063) is methyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=S)Nn2cnnc2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is LDQRPMPKUYBCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3S2/c1-5-20(6-2)13(22)11-9(3)10(14(23)24-4)12(26-11)18-15(25)19-21-7-16-17-8-21/h7-8H,5-6H2,1-4H3,(H2,18,19,25).
What are the key properties of methyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate?
methyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 396.50 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylcarbamoyl)-4-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 2212063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).