methyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate

C15H19N5O6S2 — CID 170550034

IUPACmethyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate
SMILESCCOC(=O)NC(=S)NN(C(=S)NC(=O)OCC)c1ccc(C(=O)OC)cn1
InChIInChI=1S/C15H19N5O6S2/c1-4-25-14(22)17-12(27)19-20(13(28)18-15(23)26-5-2)10-7-6-9(8-16-10)11(21)24-3/h6-8H,4-5H2,1-3H3,(H,18,23,28)(H2,17,19,22,27)
InChIKeySKNSZUZYCMPGLI-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.24
Rot. Bonds4

About methyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate

methyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate (PubChem CID 170550034) has the molecular formula C15H19N5O6S2 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate
PubChem CID170550034
Molecular FormulaC15H19N5O6S2
Molecular Weight429.48 g/mol
Exact Mass429.08
IUPAC Namemethyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate
SMILESCCOC(=O)NC(=S)NN(C(=S)NC(=O)OCC)c1ccc(C(=O)OC)cn1
InChIInChI=1S/C15H19N5O6S2/c1-4-25-14(22)17-12(27)19-20(13(28)18-15(23)26-5-2)10-7-6-9(8-16-10)11(21)24-3/h6-8H,4-5H2,1-3H3,(H,18,23,28)(H2,17,19,22,27)
InChIKeySKNSZUZYCMPGLI-UHFFFAOYSA-N
XLogP1.24
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate
CID 138491332
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
methyl 6-(1-ethoxyethenyl)pyridine-3-carboxylate
CID 166150412
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
methyl 4-[2-(ethoxycarbonylamino)-2-oxoethoxy]benzoate
CID 7965360
ethyl 6-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate
CID 55173955
ethyl 6-[2-hydroxyethyl(propyl)amino]pyridine-3-carboxylate
CID 61425576
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032
methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate
CID 121002980
methyl 6-(5-ethoxycarbonyl-2-pyridinyl)pyridazine-3-carboxylate
CID 122554528
2-[(5-ethoxycarbonyl-2-pyridinyl)-propylamino]acetic acid
CID 54898866

Frequently Asked Questions

What is the IUPAC name of methyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate (CID 170550034) is methyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate is CCOC(=O)NC(=S)NN(C(=S)NC(=O)OCC)c1ccc(C(=O)OC)cn1.
What is the InChIKey of methyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate?
The InChIKey is SKNSZUZYCMPGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O6S2/c1-4-25-14(22)17-12(27)19-20(13(28)18-15(23)26-5-2)10-7-6-9(8-16-10)11(21)24-3/h6-8H,4-5H2,1-3H3,(H,18,23,28)(H2,17,19,22,27).
What are the key properties of methyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate?
methyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate is sourced from PubChem (CID 170550034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).