[2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate

C11H16N4OS — CID 77060647

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCN(Cc1ccccc1)C(=O)CSC(N)=NN
InChIInChI=1S/C11H16N4OS/c1-15(7-9-5-3-2-4-6-9)10(16)8-17-11(12)14-13/h2-6H,7-8,13H2,1H3,(H2,12,14)
InChIKeyNZOVRFWEOMYFJG-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.57
Rot. Bonds4

About [2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate

[2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate (PubChem CID 77060647) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
PubChem CID77060647
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCN(Cc1ccccc1)C(=O)CSC(N)=NN
InChIInChI=1S/C11H16N4OS/c1-15(7-9-5-3-2-4-6-9)10(16)8-17-11(12)14-13/h2-6H,7-8,13H2,1H3,(H2,12,14)
InChIKeyNZOVRFWEOMYFJG-UHFFFAOYSA-N
XLogP0.57
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
CID 43392395
(2R)-2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142225
2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385226
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230408
[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate
CID 87047534
N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide
CID 83970924
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-methylacetamide
CID 112768933
[2-[benzyl(methyl)amino]-2-oxoethyl] morpholine-4-carbodithioate
CID 87047530
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353546
3-amino-N-benzyl-N,3-dimethylbutanamide
CID 64684536
3-amino-N-benzyl-3-imino-N-methylpropanamide
CID 99990430

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate (CID 77060647) is [2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate is CN(Cc1ccccc1)C(=O)CSC(N)=NN.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate?
The InChIKey is NZOVRFWEOMYFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-15(7-9-5-3-2-4-6-9)10(16)8-17-11(12)14-13/h2-6H,7-8,13H2,1H3,(H2,12,14).
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate?
[2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate has a molecular weight of 252.34 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77060647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).