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

C16H19N3O2S2 — CID 2816732

IUPACethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cc(C)ccn2)sc(C)c1C
InChIInChI=1S/C16H19N3O2S2/c1-5-21-15(20)13-10(3)11(4)23-14(13)19-16(22)18-12-8-9(2)6-7-17-12/h6-8H,5H2,1-4H3,(H2,17,18,19,22)
InChIKeyXHXVUAAOZICEBY-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.05
Rot. Bonds4

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

ethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 2816732) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID2816732
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Nameethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cc(C)ccn2)sc(C)c1C
InChIInChI=1S/C16H19N3O2S2/c1-5-21-15(20)13-10(3)11(4)23-14(13)19-16(22)18-12-8-9(2)6-7-17-12/h6-8H,5H2,1-4H3,(H2,17,18,19,22)
InChIKeyXHXVUAAOZICEBY-UHFFFAOYSA-N
XLogP4.05
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate (CID 2816732) is ethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2cc(C)ccn2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is XHXVUAAOZICEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-5-21-15(20)13-10(3)11(4)23-14(13)19-16(22)18-12-8-9(2)6-7-17-12/h6-8H,5H2,1-4H3,(H2,17,18,19,22).
What are the key properties of ethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2816732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).