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

C12H17N3O2S — CID 61295387

IUPACmethyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)CCNc1nc(C)cc(C)c1C(N)=S
InChIInChI=1S/C12H17N3O2S/c1-7-6-8(2)15-12(10(7)11(13)18)14-5-4-9(16)17-3/h6H,4-5H2,1-3H3,(H2,13,18)(H,14,15)
InChIKeyBDJDRNYTQCZJEN-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.31
Rot. Bonds5

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

methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]propanoate (PubChem CID 61295387) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]propanoate
PubChem CID61295387
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Namemethyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]propanoate
SMILESCOC(=O)CCNc1nc(C)cc(C)c1C(N)=S
InChIInChI=1S/C12H17N3O2S/c1-7-6-8(2)15-12(10(7)11(13)18)14-5-4-9(16)17-3/h6H,4-5H2,1-3H3,(H2,13,18)(H,14,15)
InChIKeyBDJDRNYTQCZJEN-UHFFFAOYSA-N
XLogP1.31
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.31
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-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide
CID 61176710
2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid
CID 54896880
2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide
CID 102698288
methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)-methylamino]propanoate
CID 55001700
3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide
CID 106096792
2-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-N-cyclopropylacetamide
CID 61177490
4,6-dimethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]pyridine-3-carbothioamide
CID 106399717
2-(2-aminoethylamino)-4,6-dimethylpyridine-3-carboxylic acid
CID 61403084
4,6-dimethyl-2-[(5-methylthiophen-2-yl)methylamino]pyridine-3-carbothioamide
CID 62056556
4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide
CID 107413442
4,6-dimethyl-2-(propylamino)pyridine-3-carboxylic acid
CID 60678505
methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate
CID 63756872

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]propanoate (CID 61295387) is methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]propanoate is COC(=O)CCNc1nc(C)cc(C)c1C(N)=S.
What is the InChIKey of methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]propanoate?
The InChIKey is BDJDRNYTQCZJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-7-6-8(2)15-12(10(7)11(13)18)14-5-4-9(16)17-3/h6H,4-5H2,1-3H3,(H2,13,18)(H,14,15).
What are the key properties of methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]propanoate?
methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]propanoate has a molecular weight of 267.35 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 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)amino]propanoate is sourced from PubChem (CID 61295387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).