[2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate

C13H15N3O3S — CID 86740261

IUPAC[2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NC(=S)N(C)N=Cc1ccccc1
InChIInChI=1S/C13H15N3O3S/c1-10(17)19-9-12(18)15-13(20)16(2)14-8-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,15,18,20)
InChIKeyAZEOQKWRPGRZLN-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.92
Rot. Bonds4

About [2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate

[2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate (PubChem CID 86740261) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is [2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate
PubChem CID86740261
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name[2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)NC(=S)N(C)N=Cc1ccccc1
InChIInChI=1S/C13H15N3O3S/c1-10(17)19-9-12(18)15-13(20)16(2)14-8-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,15,18,20)
InChIKeyAZEOQKWRPGRZLN-UHFFFAOYSA-N
XLogP0.92
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
(2-methyl-3-phenylprop-2-enyl) acetate
CID 3085847
1-(benzylideneamino)-1,3-dimethoxythiourea
CID 174852126
1-[(Z)-(4-chlorophenyl)methylideneamino]-1-methyl-3-phenylthiourea
CID 101014473
3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422
3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9174519
N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide
CID 88723140
ethyl acetate;(E)-N-methoxy-1-phenylmethanimine
CID 174391278
1-(benzylideneamino)-1-propan-2-ylthiourea
CID 175923797
(E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid
CID 87528276
N-[(benzylideneamino)-phenylcarbamothioyl]benzamide
CID 71388235
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551

Frequently Asked Questions

What is the IUPAC name of [2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate (CID 86740261) is [2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)NC(=S)N(C)N=Cc1ccccc1.
What is the InChIKey of [2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate?
The InChIKey is AZEOQKWRPGRZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-10(17)19-9-12(18)15-13(20)16(2)14-8-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,15,18,20).
What are the key properties of [2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate?
[2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate has a molecular weight of 293.35 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 86740261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).