methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate

C12H17N3O2S — CID 115488441

IUPACmethyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H17N3O2S/c1-8(12(16)17-3)7-15(2)9-4-5-10(11(13)18)14-6-9/h4-6,8H,7H2,1-3H3,(H2,13,18)
InChIKeyXHJAQAVLTCGRKL-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.96
Rot. Bonds5

About methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate

methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate (PubChem CID 115488441) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate
PubChem CID115488441
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Namemethyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ccc(C(N)=S)nc1
InChIInChI=1S/C12H17N3O2S/c1-8(12(16)17-3)7-15(2)9-4-5-10(11(13)18)14-6-9/h4-6,8H,7H2,1-3H3,(H2,13,18)
InChIKeyXHJAQAVLTCGRKL-UHFFFAOYSA-N
XLogP0.96
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.96
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

tert-butyl N-(2-methylpyridin-3-yl)carbamate
CID 68563825
Lithium(1+) 1-(pyridin-3-yl)azetidine-3-carboxylate
CID 170913970
N'-[(2-methylpropanoyl)oxy]pyridine-2-carboximidamide
CID 9660675
tert-Butyl (6-methylpyridin-3-yl)carbamate
CID 23090429
Methyl 2,2-dimethyl-3-[(5-methyl-2-pyridinyl)methylamino]propanoate
CID 75519308
3-[4-(6-Trifluoromethyl-pyridin-3-yl)-piperazin-1-yl]-propionic acid lithium salt
CID 58576136
6-Methylpyridin-3-amine;2,2,2-trifluoroacetic acid
CID 158334524
Ethyl 3-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate
CID 170628861
Pyridine-2-carbothioamide;2,2,2-trifluoroacetic acid
CID 176084708
methyl (3R)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate
CID 176412927
Methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate
CID 11055244
N-(2-pyridyl)methyliminodipropionic acid
CID 93723378

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate (CID 115488441) is methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)c1ccc(C(N)=S)nc1.
What is the InChIKey of methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate?
The InChIKey is XHJAQAVLTCGRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8(12(16)17-3)7-15(2)9-4-5-10(11(13)18)14-6-9/h4-6,8H,7H2,1-3H3,(H2,13,18).
What are the key properties of methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate?
methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate has a molecular weight of 267.35 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 115488441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).