methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate

C15H17N3O2S2 — CID 19686050

IUPACmethyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2cc(C)ccn2)s1
InChIInChI=1S/C15H17N3O2S2/c1-4-10-8-11(14(19)20-3)13(22-10)18-15(21)17-12-7-9(2)5-6-16-12/h5-8H,4H2,1-3H3,(H2,16,17,18,21)
InChIKeyFKQWNVZUMZMUTI-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.61
Rot. Bonds4

About methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate

methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19686050) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID19686050
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Namemethyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2cc(C)ccn2)s1
InChIInChI=1S/C15H17N3O2S2/c1-4-10-8-11(14(19)20-3)13(22-10)18-15(21)17-12-7-9(2)5-6-16-12/h5-8H,4H2,1-3H3,(H2,16,17,18,21)
InChIKeyFKQWNVZUMZMUTI-UHFFFAOYSA-N
XLogP3.61
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655555
methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 3296701
methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 40636783
methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19678176
methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19650420
methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate
CID 19652105
methyl 2-(2,3-dihydro-1H-inden-5-ylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19648917
methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17299369
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 19648850
methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 2954389
methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672
ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19686063

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate (CID 19686050) is methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)Nc2cc(C)ccn2)s1.
What is the InChIKey of methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is FKQWNVZUMZMUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-4-10-8-11(14(19)20-3)13(22-10)18-15(21)17-12-7-9(2)5-6-16-12/h5-8H,4H2,1-3H3,(H2,16,17,18,21).
What are the key properties of methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19686050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).