[2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate

C10H13ClN4OS — CID 77060956

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCc1ccc(NC(=O)CSC(N)=NN)c(Cl)c1
InChIInChI=1S/C10H13ClN4OS/c1-6-2-3-8(7(11)4-6)14-9(16)5-17-10(12)15-13/h2-4H,5,13H2,1H3,(H2,12,15)(H,14,16)
InChIKeyGJNXSPNMXPJESK-UHFFFAOYSA-N
MW272.76 g/mol
LogP1.51
Rot. Bonds3

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate (PubChem CID 77060956) has the molecular formula C10H13ClN4OS and a molecular weight of 272.76 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
PubChem CID77060956
Molecular FormulaC10H13ClN4OS
Molecular Weight272.76 g/mol
Exact Mass272.05
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCc1ccc(NC(=O)CSC(N)=NN)c(Cl)c1
InChIInChI=1S/C10H13ClN4OS/c1-6-2-3-8(7(11)4-6)14-9(16)5-17-10(12)15-13/h2-4H,5,13H2,1H3,(H2,12,15)(H,14,16)
InChIKeyGJNXSPNMXPJESK-UHFFFAOYSA-N
XLogP1.51
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 51.51
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-(4-chloro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77061091
3-amino-N-(2-chloro-4-methylphenyl)-3-sulfanylidenepropanamide
CID 28967971
2-(2-aminoethylsulfanyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 43249692
2-bromo-N-(2-chloro-4-methylphenyl)acetamide
CID 63678891
[2-(3-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77059968
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77059988
2-(2-amino-5-methylphenyl)sulfanyl-N-(2-chloro-4-methylphenyl)acetamide
CID 79127095
2-(2-amino-6-chlorophenyl)sulfanyl-N-(2-chloro-4-methylphenyl)acetamide
CID 43304793
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 2706598
N-(2-chloro-4-methylphenyl)-2-(2,5-dimethylanilino)acetamide
CID 9079630
2-amino-N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]acetamide
CID 54928059
N-(2-chloro-4-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 46261845

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate (CID 77060956) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate is Cc1ccc(NC(=O)CSC(N)=NN)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
The InChIKey is GJNXSPNMXPJESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4OS/c1-6-2-3-8(7(11)4-6)14-9(16)5-17-10(12)15-13/h2-4H,5,13H2,1H3,(H2,12,15)(H,14,16).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate has a molecular weight of 272.76 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77060956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).