methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate

C12H17N3O2S — CID 55007044

IUPACmethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(c1cc(C(N)=S)ccn1)C(C)C
InChIInChI=1S/C12H17N3O2S/c1-8(2)15(7-11(16)17-3)10-6-9(12(13)18)4-5-14-10/h4-6,8H,7H2,1-3H3,(H2,13,18)
InChIKeyFVZGDFUSHLJZMG-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.10
Rot. Bonds5

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

methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate (PubChem CID 55007044) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
PubChem CID55007044
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Namemethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
SMILESCOC(=O)CN(c1cc(C(N)=S)ccn1)C(C)C
InChIInChI=1S/C12H17N3O2S/c1-8(2)15(7-11(16)17-3)10-6-9(12(13)18)4-5-14-10/h4-6,8H,7H2,1-3H3,(H2,13,18)
InChIKeyFVZGDFUSHLJZMG-UHFFFAOYSA-N
XLogP1.10
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 ≤ 51.10
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-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
CID 55007460
methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62956262
methyl 2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetate
CID 63087138
2-[(4-carbamothioyl-2-pyridinyl)-(2-methylpropyl)amino]acetamide
CID 55003708
2-[2-methoxyethyl(propan-2-yl)amino]pyridine-4-carboxylic acid
CID 82951662
methyl 2-(4-bromo-2-carbamothioyl-N-propan-2-ylanilino)acetate
CID 114891594
2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide
CID 43572453
2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide
CID 61452633
methyl 2-[propan-2-yl-(5-sulfamoyl-2-pyridinyl)amino]acetate
CID 62004980
methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate
CID 107934795
methyl 2-[propan-2-yl(pyridin-4-yl)amino]acetate
CID 62006867
2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide
CID 54998776

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate (CID 55007044) is methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate is COC(=O)CN(c1cc(C(N)=S)ccn1)C(C)C.
What is the InChIKey of methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate?
The InChIKey is FVZGDFUSHLJZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8(2)15(7-11(16)17-3)10-6-9(12(13)18)4-5-14-10/h4-6,8H,7H2,1-3H3,(H2,13,18).
What are the key properties of methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate?
methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate has a molecular weight of 267.35 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 55007044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).