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

C10H14N4OS — CID 77061102

IUPAC[2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCc1ccccc1NC(=O)CSC(N)=NN
InChIInChI=1S/C10H14N4OS/c1-7-4-2-3-5-8(7)13-9(15)6-16-10(11)14-12/h2-5H,6,12H2,1H3,(H2,11,14)(H,13,15)
InChIKeyUFLQUAJMZCGAJJ-UHFFFAOYSA-N
MW238.32 g/mol
LogP0.86
Rot. Bonds3

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

[2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate (PubChem CID 77061102) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
PubChem CID77061102
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCc1ccccc1NC(=O)CSC(N)=NN
InChIInChI=1S/C10H14N4OS/c1-7-4-2-3-5-8(7)13-9(15)6-16-10(11)14-12/h2-5H,6,12H2,1H3,(H2,11,14)(H,13,15)
InChIKeyUFLQUAJMZCGAJJ-UHFFFAOYSA-N
XLogP0.86
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 50.86
H-Bond Donors ≤ 53
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

[2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate
CID 77061136
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77059988
[2-(4-chloro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77061091
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060956
[2-(3-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77059968
[2-(2-chloroanilino)-2-oxoethyl] N,N'-diamino-N-(2-methylphenyl)carbamimidothioate
CID 143146265
(2-methylphenyl)urea;phosphane
CID 175888509
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24694471
2-(2-acetamidophenyl)sulfanyl-N-(2-methylphenyl)acetamide
CID 126190550
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 3898863
2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide
CID 66231676

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate (CID 77061102) is [2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate is Cc1ccccc1NC(=O)CSC(N)=NN.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
The InChIKey is UFLQUAJMZCGAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS/c1-7-4-2-3-5-8(7)13-9(15)6-16-10(11)14-12/h2-5H,6,12H2,1H3,(H2,11,14)(H,13,15).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
[2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate has a molecular weight of 238.32 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77061102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).