methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate

C11H15N3O2S — CID 62925404

IUPACmethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate
SMILESCCN(CC(=O)OC)c1ccnc(C(N)=S)c1
InChIInChI=1S/C11H15N3O2S/c1-3-14(7-10(15)16-2)8-4-5-13-9(6-8)11(12)17/h4-6H,3,7H2,1-2H3,(H2,12,17)
InChIKeyYPMKHROPNYMSPR-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.72
Rot. Bonds5

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

methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate (PubChem CID 62925404) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate
PubChem CID62925404
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Namemethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate
SMILESCCN(CC(=O)OC)c1ccnc(C(N)=S)c1
InChIInChI=1S/C11H15N3O2S/c1-3-14(7-10(15)16-2)8-4-5-13-9(6-8)11(12)17/h4-6H,3,7H2,1-2H3,(H2,12,17)
InChIKeyYPMKHROPNYMSPR-UHFFFAOYSA-N
XLogP0.72
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.72
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

ethyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate
CID 62925746
methyl 2-[(2-carbamoyl-4-pyridinyl)-methylamino]acetate
CID 62006417
methyl 4-[ethyl-(3-methoxy-3-oxopropyl)amino]pyridine-2-carboxylate
CID 66285535
methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62956262
4-[1-methoxypropan-2-yl(methyl)amino]pyridine-2-carbothioamide
CID 62927129
methyl 2-(2-carbamothioyl-N-ethyl-4-fluoroanilino)acetate
CID 55233299
methyl 2-[ethyl-(4-methyl-2-pyridinyl)amino]acetate
CID 62005209
4-[2-aminoethyl(ethyl)amino]-N-methylpyridine-2-carboxamide
CID 63765132
methyl 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]pyridine-2-carboxylate
CID 79390088
methyl 2-[[2-(ethylcarbamoyl)-4-pyridinyl]-methylamino]acetate
CID 62006034
methyl 4-[ethyl(piperidin-3-ylmethyl)amino]pyridine-2-carboxylate
CID 106643376
4-[2-aminoethyl(ethyl)amino]-N,N-diethylpyridine-2-carboxamide
CID 63765883

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate?
The IUPAC name of methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate (CID 62925404) is methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate.
What is the SMILES notation for methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate?
The canonical SMILES for methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate is CCN(CC(=O)OC)c1ccnc(C(N)=S)c1.
What is the InChIKey of methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate?
The InChIKey is YPMKHROPNYMSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-3-14(7-10(15)16-2)8-4-5-13-9(6-8)11(12)17/h4-6H,3,7H2,1-2H3,(H2,12,17).
What are the key properties of methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate?
methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate has a molecular weight of 253.33 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-carbamothioyl-4-pyridinyl)-ethylamino]acetate is sourced from PubChem (CID 62925404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).