[2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate

C10H14N4OS — CID 77059925

IUPAC[2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCN(C(=O)CSC(N)=NN)c1ccccc1
InChIInChI=1S/C10H14N4OS/c1-14(8-5-3-2-4-6-8)9(15)7-16-10(11)13-12/h2-6H,7,12H2,1H3,(H2,11,13)
InChIKeyJZDWUBNNZDAWLA-UHFFFAOYSA-N
MW238.32 g/mol
LogP0.57
Rot. Bonds3

About [2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate

[2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate (PubChem CID 77059925) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
PubChem CID77059925
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCN(C(=O)CSC(N)=NN)c1ccccc1
InChIInChI=1S/C10H14N4OS/c1-14(8-5-3-2-4-6-8)9(15)7-16-10(11)13-12/h2-6H,7,12H2,1H3,(H2,11,13)
InChIKeyJZDWUBNNZDAWLA-UHFFFAOYSA-N
XLogP0.57
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
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-methyl-N-phenyl-2-pyrrol-1-ylacetamide
CID 110688597
2-tert-butylsulfanyl-N-methyl-N-phenylacetamide
CID 23518875
3-amino-N-methyl-N-phenyl-3-sulfanylidenepropanamide
CID 28942333
2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 81222480
N-methyl-N-phenyl-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 95899111
N-methyl-2-(2-phenoxyethylsulfanyl)-N-phenylacetamide
CID 84603233
2-(2-aminobutylsulfanyl)-N-methyl-N-phenylacetamide
CID 66231060
3-hydroxy-N-methyl-N-phenylpropanamide
CID 82111467
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 7876428
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-N-phenylacetamide
CID 47138508
2-(3-hydroxyphenyl)sulfanyl-N-methyl-N-phenylacetamide
CID 104590375
[2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77061102

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate (CID 77059925) is [2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate is CN(C(=O)CSC(N)=NN)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
The InChIKey is JZDWUBNNZDAWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS/c1-14(8-5-3-2-4-6-8)9(15)7-16-10(11)13-12/h2-6H,7,12H2,1H3,(H2,11,13).
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
[2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate has a molecular weight of 238.32 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77059925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).