methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate

C12H15N3O3S — CID 63749737

IUPACmethyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1ccc(C(N)=S)cn1
InChIInChI=1S/C12H15N3O3S/c1-15(6-5-10(16)18-2)12(17)9-4-3-8(7-14-9)11(13)19/h3-4,7H,5-6H2,1-2H3,(H2,13,19)
InChIKeyRSFDEJGHKWEDPS-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.35
Rot. Bonds5

About methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate

methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate (PubChem CID 63749737) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate
PubChem CID63749737
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Namemethyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1ccc(C(N)=S)cn1
InChIInChI=1S/C12H15N3O3S/c1-15(6-5-10(16)18-2)12(17)9-4-3-8(7-14-9)11(13)19/h3-4,7H,5-6H2,1-2H3,(H2,13,19)
InChIKeyRSFDEJGHKWEDPS-UHFFFAOYSA-N
XLogP0.35
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-carbamothioyl-N-methyl-N-(2-methylsulfonylethyl)pyridine-2-carboxamide
CID 79859087
5-carbamothioyl-N-(3-hydroxypropyl)-N-methylpyridine-2-carboxamide
CID 114230215
methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate
CID 63749201
5-carbamothioyl-N-(2-hydroxypropyl)-N-methylpyridine-2-carboxamide
CID 55230597
methyl 3-[(6-chloropyridine-3-carbonyl)-methylamino]propanoate
CID 55031186
methyl 3-[methyl-(5-methylpyrazine-2-carbonyl)amino]propanoate
CID 54980123
5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide
CID 63749552
5-carbamothioyl-N-[2-[ethyl(methyl)amino]ethyl]pyridine-2-carboxamide
CID 63749570
5-carbamothioyl-N-(2-ethoxyethyl)-N-ethylpyridine-2-carboxamide
CID 55231172
5-carbamothioyl-N-(4-methoxybutyl)pyridine-2-carboxamide
CID 63748322
methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate
CID 82804934
methyl 3-[(4-methoxybenzoyl)-methylamino]propanoate
CID 54980118

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate (CID 63749737) is methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate is COC(=O)CCN(C)C(=O)c1ccc(C(N)=S)cn1.
What is the InChIKey of methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate?
The InChIKey is RSFDEJGHKWEDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-15(6-5-10(16)18-2)12(17)9-4-3-8(7-14-9)11(13)19/h3-4,7H,5-6H2,1-2H3,(H2,13,19).
What are the key properties of methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate?
methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate has a molecular weight of 281.34 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate is sourced from PubChem (CID 63749737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).