methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate

C12H17N3O2S — CID 81054604

IUPACmethyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate
SMILESCOC(=O)CN(C)c1cc(C)nc(C)c1C(N)=S
InChIInChI=1S/C12H17N3O2S/c1-7-5-9(15(3)6-10(16)17-4)11(12(13)18)8(2)14-7/h5H,6H2,1-4H3,(H2,13,18)
InChIKeyLXFPBXOXXLPHJM-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.94
Rot. Bonds4

About methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate

methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate (PubChem CID 81054604) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate
PubChem CID81054604
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Namemethyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate
SMILESCOC(=O)CN(C)c1cc(C)nc(C)c1C(N)=S
InChIInChI=1S/C12H17N3O2S/c1-7-5-9(15(3)6-10(16)17-4)11(12(13)18)8(2)14-7/h5H,6H2,1-4H3,(H2,13,18)
InChIKeyLXFPBXOXXLPHJM-UHFFFAOYSA-N
XLogP0.94
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate?
The IUPAC name of methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate (CID 81054604) is methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate is COC(=O)CN(C)c1cc(C)nc(C)c1C(N)=S.
What is the InChIKey of methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate?
The InChIKey is LXFPBXOXXLPHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-7-5-9(15(3)6-10(16)17-4)11(12(13)18)8(2)14-7/h5H,6H2,1-4H3,(H2,13,18).
What are the key properties of methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate?
methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate has a molecular weight of 267.35 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)-methylamino]acetate is sourced from PubChem (CID 81054604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).