[2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate

C9H9F2N3OS — CID 65211621

IUPAC[2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C9H9F2N3OS/c10-5-1-6(11)3-7(2-5)14-8(15)4-16-9(12)13/h1-3H,4H2,(H3,12,13)(H,14,15)
InChIKeyKPNMXHRNZITLEX-UHFFFAOYSA-N
MW245.25 g/mol
LogP1.53
Rot. Bonds3

About [2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate

[2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate (PubChem CID 65211621) has the molecular formula C9H9F2N3OS and a molecular weight of 245.25 g/mol. Its IUPAC name is [2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate
PubChem CID65211621
Molecular FormulaC9H9F2N3OS
Molecular Weight245.25 g/mol
Exact Mass245.04
IUPAC Name[2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C9H9F2N3OS/c10-5-1-6(11)3-7(2-5)14-8(15)4-16-9(12)13/h1-3H,4H2,(H3,12,13)(H,14,15)
InChIKeyKPNMXHRNZITLEX-UHFFFAOYSA-N
XLogP1.53
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride
CID 44783898
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] carbamimidothioate
CID 60641836
2-(3-aminopropylsulfanyl)-N-(3,5-difluorophenyl)acetamide
CID 66220054
[2-(4-iodo-2-methylanilino)-2-oxoethyl] carbamimidothioate
CID 60641795
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate
CID 60722168
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate
CID 3722374
2-(2-aminobutylsulfanyl)-N-(3,5-difluorophenyl)acetamide
CID 66230836
2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43241622
N-(3,5-difluorophenyl)-3-oxobutanamide
CID 18072687
4-amino-N-(3,5-difluorophenyl)butanamide
CID 24703565
5-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941208
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride
CID 44783895

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate (CID 65211621) is [2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of [2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate?
The InChIKey is KPNMXHRNZITLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3OS/c10-5-1-6(11)3-7(2-5)14-8(15)4-16-9(12)13/h1-3H,4H2,(H3,12,13)(H,14,15).
What are the key properties of [2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate?
[2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate has a molecular weight of 245.25 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 65211621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).