methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate

C12H18N2O3S2 — CID 19652105

IUPACmethyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)NCCOC)s1
InChIInChI=1S/C12H18N2O3S2/c1-4-8-7-9(11(15)17-3)10(19-8)14-12(18)13-5-6-16-2/h7H,4-6H2,1-3H3,(H2,13,14,18)
InChIKeyDRPIAZAYPLTLGJ-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.03
Rot. Bonds6

About methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate

methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19652105) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19652105
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Namemethyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)NCCOC)s1
InChIInChI=1S/C12H18N2O3S2/c1-4-8-7-9(11(15)17-3)10(19-8)14-12(18)13-5-6-16-2/h7H,4-6H2,1-3H3,(H2,13,14,18)
InChIKeyDRPIAZAYPLTLGJ-UHFFFAOYSA-N
XLogP2.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 3296701
methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19650420
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 1298031
methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 4509907
methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672
methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655555
methyl 2-(2,3-dihydro-1H-inden-5-ylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19648917
methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686050
methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17299369
methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19678176
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 19648850
methyl 2-[1-(1,3-benzodioxol-5-yl)ethylcarbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17268138

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate (CID 19652105) is methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)NCCOC)s1.
What is the InChIKey of methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is DRPIAZAYPLTLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-4-8-7-9(11(15)17-3)10(19-8)14-12(18)13-5-6-16-2/h7H,4-6H2,1-3H3,(H2,13,14,18).
What are the key properties of methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate?
methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19652105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).