methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate

C12H15N3O5S — CID 121002980

IUPACmethyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate
SMILESCCOC(=O)NC(=S)Nc1nc(OC)ccc1C(=O)OC
InChIInChI=1S/C12H15N3O5S/c1-4-20-12(17)15-11(21)14-9-7(10(16)19-3)5-6-8(13-9)18-2/h5-6H,4H2,1-3H3,(H2,13,14,15,17,21)
InChIKeyWLUKLIKXUBSHPN-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.32
Rot. Bonds4

About methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate

methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate (PubChem CID 121002980) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate
PubChem CID121002980
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Namemethyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate
SMILESCCOC(=O)NC(=S)Nc1nc(OC)ccc1C(=O)OC
InChIInChI=1S/C12H15N3O5S/c1-4-20-12(17)15-11(21)14-9-7(10(16)19-3)5-6-8(13-9)18-2/h5-6H,4H2,1-3H3,(H2,13,14,15,17,21)
InChIKeyWLUKLIKXUBSHPN-UHFFFAOYSA-N
XLogP1.32
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate?
The IUPAC name of methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate (CID 121002980) is methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate?
The canonical SMILES for methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate is CCOC(=O)NC(=S)Nc1nc(OC)ccc1C(=O)OC.
What is the InChIKey of methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate?
The InChIKey is WLUKLIKXUBSHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-4-20-12(17)15-11(21)14-9-7(10(16)19-3)5-6-8(13-9)18-2/h5-6H,4H2,1-3H3,(H2,13,14,15,17,21).
What are the key properties of methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate?
methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate has a molecular weight of 313.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate is sourced from PubChem (CID 121002980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).