methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate

C13H17N3O3S — CID 63749201

IUPACmethyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)c1ccc(C(N)=S)cn1
InChIInChI=1S/C13H17N3O3S/c1-3-6-16(8-11(17)19-2)13(18)10-5-4-9(7-15-10)12(14)20/h4-5,7H,3,6,8H2,1-2H3,(H2,14,20)
InChIKeySUWSSDURRNLZAM-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.74
Rot. Bonds6

About methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate

methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate (PubChem CID 63749201) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate
PubChem CID63749201
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Namemethyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)c1ccc(C(N)=S)cn1
InChIInChI=1S/C13H17N3O3S/c1-3-6-16(8-11(17)19-2)13(18)10-5-4-9(7-15-10)12(14)20/h4-5,7H,3,6,8H2,1-2H3,(H2,14,20)
InChIKeySUWSSDURRNLZAM-UHFFFAOYSA-N
XLogP0.74
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.74
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

methyl 3-[(5-carbamothioylpyridine-2-carbonyl)-methylamino]propanoate
CID 63749737
5-carbamothioyl-N-(2-ethoxyethyl)-N-ethylpyridine-2-carboxamide
CID 55231172
5-N,5-N-dipropylpyridine-2,5-dicarboxamide
CID 47460392
5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide
CID 63749552
methyl 2-[propyl(pyrimidine-5-carbonyl)amino]acetate
CID 104626674
N-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908478
methyl 2-[(4-amino-3-methoxybenzoyl)-propylamino]acetate
CID 104782582
methyl 2-[propyl(pyridine-3-carbonyl)amino]acetate
CID 55005855
5-carbamothioyl-N-(3-hydroxypropyl)-N-methylpyridine-2-carboxamide
CID 114230215
5-carbamothioyl-N-[2-[ethyl(methyl)amino]ethyl]pyridine-2-carboxamide
CID 63749570
5-carbamothioyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 107479775
methyl 2-[(4-cyanobenzoyl)-propylamino]acetate
CID 60766494

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate?
The IUPAC name of methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate (CID 63749201) is methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate.
What is the SMILES notation for methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate?
The canonical SMILES for methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate is CCCN(CC(=O)OC)C(=O)c1ccc(C(N)=S)cn1.
What is the InChIKey of methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate?
The InChIKey is SUWSSDURRNLZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-3-6-16(8-11(17)19-2)13(18)10-5-4-9(7-15-10)12(14)20/h4-5,7H,3,6,8H2,1-2H3,(H2,14,20).
What are the key properties of methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate?
methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate has a molecular weight of 295.36 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate is sourced from PubChem (CID 63749201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).