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

C13H19N3O2S — CID 55001700

IUPACmethyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1nc(C)cc(C)c1C(N)=S
InChIInChI=1S/C13H19N3O2S/c1-8-7-9(2)15-13(11(8)12(14)19)16(3)6-5-10(17)18-4/h7H,5-6H2,1-4H3,(H2,14,19)
InChIKeyHTQKXQURBBXMFQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.33
Rot. Bonds5

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

methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate (PubChem CID 55001700) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate
PubChem CID55001700
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Namemethyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1nc(C)cc(C)c1C(N)=S
InChIInChI=1S/C13H19N3O2S/c1-8-7-9(2)15-13(11(8)12(14)19)16(3)6-5-10(17)18-4/h7H,5-6H2,1-4H3,(H2,14,19)
InChIKeyHTQKXQURBBXMFQ-UHFFFAOYSA-N
XLogP1.33
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.33
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 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate (CID 55001700) is methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate is COC(=O)CCN(C)c1nc(C)cc(C)c1C(N)=S.
What is the InChIKey of methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate?
The InChIKey is HTQKXQURBBXMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-8-7-9(2)15-13(11(8)12(14)19)16(3)6-5-10(17)18-4/h7H,5-6H2,1-4H3,(H2,14,19).
What are the key properties of methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate?
methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate has a molecular weight of 281.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate is sourced from PubChem (CID 55001700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).