methyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate

C11H12BrN3O4S — CID 138491332

IUPACmethyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate
SMILESCCOC(=O)NC(=S)Nc1ncc(C(=O)OC)cc1Br
InChIInChI=1S/C11H12BrN3O4S/c1-3-19-11(17)15-10(20)14-8-7(12)4-6(5-13-8)9(16)18-2/h4-5H,3H2,1-2H3,(H2,13,14,15,17,20)
InChIKeyUOTJJMDHSAASQR-UHFFFAOYSA-N
MW362.21 g/mol
LogP2.07
Rot. Bonds3

About methyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate

methyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate (PubChem CID 138491332) has the molecular formula C11H12BrN3O4S and a molecular weight of 362.21 g/mol. Its IUPAC name is methyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate
PubChem CID138491332
Molecular FormulaC11H12BrN3O4S
Molecular Weight362.21 g/mol
Exact Mass360.97
IUPAC Namemethyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate
SMILESCCOC(=O)NC(=S)Nc1ncc(C(=O)OC)cc1Br
InChIInChI=1S/C11H12BrN3O4S/c1-3-19-11(17)15-10(20)14-8-7(12)4-6(5-13-8)9(16)18-2/h4-5H,3H2,1-2H3,(H2,13,14,15,17,20)
InChIKeyUOTJJMDHSAASQR-UHFFFAOYSA-N
XLogP2.07
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate
CID 86656220
methyl 5-bromo-6-hydrazinylpyridine-3-carboxylate
CID 58208024
ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate
CID 21464448
methyl 5-bromo-6-(2-methoxyethylamino)pyridine-3-carboxylate
CID 68754647
methyl 6-[ethoxycarbonylcarbamothioyl-(ethoxycarbonylcarbamothioylamino)amino]pyridine-3-carboxylate
CID 170550034
methyl 5-bromo-6-(hydroxymethyl)pyridine-3-carboxylate
CID 134206230
methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate
CID 121002980
ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate
CID 154638035
ethyl N-[(3-methoxy-2-pyridinyl)carbamothioyl]carbamate
CID 11379829
ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
CID 171806539
methyl 6-acetamido-5-aminopyridine-3-carboxylate
CID 71100128
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate (CID 138491332) is methyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate is CCOC(=O)NC(=S)Nc1ncc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate?
The InChIKey is UOTJJMDHSAASQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4S/c1-3-19-11(17)15-10(20)14-8-7(12)4-6(5-13-8)9(16)18-2/h4-5H,3H2,1-2H3,(H2,13,14,15,17,20).
What are the key properties of methyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate?
methyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate has a molecular weight of 362.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-(ethoxycarbonylcarbamothioylamino)pyridine-3-carboxylate is sourced from PubChem (CID 138491332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).