methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate

C12H15N3O4S — CID 62956262

IUPACmethyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1cc(C(N)=S)ccn1
InChIInChI=1S/C12H15N3O4S/c1-18-10(16)6-15(7-11(17)19-2)9-5-8(12(13)20)3-4-14-9/h3-5H,6-7H2,1-2H3,(H2,13,20)
InChIKeyYMMMJGXJMFMRIS-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.13
Rot. Bonds6

About methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 62956262) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID62956262
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Namemethyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1cc(C(N)=S)ccn1
InChIInChI=1S/C12H15N3O4S/c1-18-10(16)6-15(7-11(17)19-2)9-5-8(12(13)20)3-4-14-9/h3-5H,6-7H2,1-2H3,(H2,13,20)
InChIKeyYMMMJGXJMFMRIS-UHFFFAOYSA-N
XLogP-0.13
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
CID 55007044
2-[(4-carbamothioyl-2-pyridinyl)-(2-methylpropyl)amino]acetamide
CID 55003708
2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide
CID 54990055
ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
CID 55007460
methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate
CID 62925404
methyl 2-[ethyl-(4-methyl-2-pyridinyl)amino]acetate
CID 62005209
2-[ethyl(2-hydroxyethyl)amino]pyridine-4-carbothioamide
CID 60981724
2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide
CID 61452633
2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
CID 61449400
2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbothioamide
CID 63695419
2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pyridine-4-carbothioamide
CID 55009052
methyl 2-[(4-aminopyrimidin-2-yl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 116796877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate (CID 62956262) is methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)c1cc(C(N)=S)ccn1.
What is the InChIKey of methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is YMMMJGXJMFMRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-18-10(16)6-15(7-11(17)19-2)9-5-8(12(13)20)3-4-14-9/h3-5H,6-7H2,1-2H3,(H2,13,20).
What are the key properties of methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 297.34 g/mol, XLogP of -0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 62956262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).