methyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate

C10H13N3O2S — CID 114767112

IUPACmethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate
SMILESCOC(=O)CNc1cc(C(N)=S)cc(C)n1
InChIInChI=1S/C10H13N3O2S/c1-6-3-7(10(11)16)4-8(13-6)12-5-9(14)15-2/h3-4H,5H2,1-2H3,(H2,11,16)(H,12,13)
InChIKeyJMRGYKPSZPFYQR-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.61
Rot. Bonds4

About methyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate

methyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate (PubChem CID 114767112) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate
PubChem CID114767112
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Namemethyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate
SMILESCOC(=O)CNc1cc(C(N)=S)cc(C)n1
InChIInChI=1S/C10H13N3O2S/c1-6-3-7(10(11)16)4-8(13-6)12-5-9(14)15-2/h3-4H,5H2,1-2H3,(H2,11,16)(H,12,13)
InChIKeyJMRGYKPSZPFYQR-UHFFFAOYSA-N
XLogP0.61
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide
CID 114767931
N-(4-carbamothioyl-6-methyl-2-pyridinyl)acetamide
CID 87180864
methyl 2-[(2-hydrazinyl-6-methylpyrimidin-4-yl)amino]acetate
CID 80944792
2-methyl-6-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridine-4-carbothioamide
CID 114767799
2-methyl-6-(2-methylbutan-2-ylamino)pyridine-4-carbothioamide
CID 114767006
N-butan-2-yl-3-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]propanamide
CID 114767532
2-methyl-6-[2-(2-methylpropoxy)ethylamino]pyridine-4-carbothioamide
CID 114768008
2-methyl-6-(propan-2-ylamino)pyridine-4-carbothioamide
CID 58503833
4-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]-N-cyclopropylbutanamide
CID 114767803
2-[2-(4-chlorophenyl)ethylamino]-6-methylpyridine-4-carbothioamide
CID 114767308
2-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyridine-4-carbothioamide
CID 114767533
2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carbothioamide
CID 114767963

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate?
The IUPAC name of methyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate (CID 114767112) is methyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate.
What is the SMILES notation for methyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate?
The canonical SMILES for methyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate is COC(=O)CNc1cc(C(N)=S)cc(C)n1.
What is the InChIKey of methyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate?
The InChIKey is JMRGYKPSZPFYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-6-3-7(10(11)16)4-8(13-6)12-5-9(14)15-2/h3-4H,5H2,1-2H3,(H2,11,16)(H,12,13).
What are the key properties of methyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate?
methyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate has a molecular weight of 239.30 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]acetate is sourced from PubChem (CID 114767112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).