[2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate

C10H13FN4OS — CID 77059988

IUPAC[2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCc1ccc(F)cc1NC(=O)CSC(N)=NN
InChIInChI=1S/C10H13FN4OS/c1-6-2-3-7(11)4-8(6)14-9(16)5-17-10(12)15-13/h2-4H,5,13H2,1H3,(H2,12,15)(H,14,16)
InChIKeyGPZPCEDDIFFKRA-UHFFFAOYSA-N
MW256.31 g/mol
LogP0.99
Rot. Bonds3

About [2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate

[2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate (PubChem CID 77059988) has the molecular formula C10H13FN4OS and a molecular weight of 256.31 g/mol. Its IUPAC name is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
PubChem CID77059988
Molecular FormulaC10H13FN4OS
Molecular Weight256.31 g/mol
Exact Mass256.08
IUPAC Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCc1ccc(F)cc1NC(=O)CSC(N)=NN
InChIInChI=1S/C10H13FN4OS/c1-6-2-3-7(11)4-8(6)14-9(16)5-17-10(12)15-13/h2-4H,5,13H2,1H3,(H2,12,15)(H,14,16)
InChIKeyGPZPCEDDIFFKRA-UHFFFAOYSA-N
XLogP0.99
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.99
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-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77061102
[2-(4-chloro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77061091
2-amino-N-(5-fluoro-2-methylphenyl)acetamide
CID 24700155
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060956
[2-(3-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77059968
2-(3-aminopropylsulfanyl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 66216831
N-(5-fluoro-2-methylphenyl)-2-phenylsulfanylacetamide
CID 2501507
N-(5-fluoro-2-methylphenyl)-2-(3-hydroxypropylsulfanyl)acetamide
CID 66127421
2-(2-amino-3-methylphenyl)sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 79130947
2-(3-aminophenyl)sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 79134564
4-amino-N-(5-fluoro-2-methylphenyl)butanamide;hydrochloride
CID 119263253
[2-oxo-2-(2-propan-2-ylanilino)ethyl] N'-aminocarbamimidothioate
CID 77061136

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate (CID 77059988) is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate is Cc1ccc(F)cc1NC(=O)CSC(N)=NN.
What is the InChIKey of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
The InChIKey is GPZPCEDDIFFKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN4OS/c1-6-2-3-7(11)4-8(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-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate?
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate has a molecular weight of 256.31 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77059988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).