methyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate

C10H11FN2OS — CID 21081465

IUPACmethyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate
SMILESCS/C(N)=N\C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C10H11FN2OS/c1-15-10(12)13-9(14)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H2,12,13,14)
InChIKeyFUXQOCRMGCRJMN-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.57
Rot. Bonds2

About methyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate

methyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate (PubChem CID 21081465) has the molecular formula C10H11FN2OS and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate
PubChem CID21081465
Molecular FormulaC10H11FN2OS
Molecular Weight226.28 g/mol
Exact Mass226.06
IUPAC Namemethyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate
SMILESCS/C(N)=N\C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C10H11FN2OS/c1-15-10(12)13-9(14)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H2,12,13,14)
InChIKeyFUXQOCRMGCRJMN-UHFFFAOYSA-N
XLogP1.57
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate?
The IUPAC name of methyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate (CID 21081465) is methyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate?
The canonical SMILES for methyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate is CS/C(N)=N\C(=O)Cc1ccc(F)cc1.
What is the InChIKey of methyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate?
The InChIKey is FUXQOCRMGCRJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2OS/c1-15-10(12)13-9(14)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H2,12,13,14).
What are the key properties of methyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate?
methyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate has a molecular weight of 226.28 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-(4-fluorophenyl)acetyl]carbamimidothioate is sourced from PubChem (CID 21081465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).