2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide

C10H13FN2S — CID 174363276

IUPAC2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(C)SC)cc1F
InChIInChI=1S/C10H13FN2S/c1-6(14-2)7-3-4-8(10(12)13)9(11)5-7/h3-6H,1-2H3,(H3,12,13)
InChIKeyQNINTTQHIGKFRB-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.53
Rot. Bonds3

About 2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide

2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide (PubChem CID 174363276) has the molecular formula C10H13FN2S and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide
PubChem CID174363276
Molecular FormulaC10H13FN2S
Molecular Weight212.29 g/mol
Exact Mass212.08
IUPAC Name2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(C)SC)cc1F
InChIInChI=1S/C10H13FN2S/c1-6(14-2)7-3-4-8(10(12)13)9(11)5-7/h3-6H,1-2H3,(H3,12,13)
InChIKeyQNINTTQHIGKFRB-UHFFFAOYSA-N
XLogP2.53
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.53
H-Bond Donors ≤ 52
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 2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide?
The IUPAC name of 2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide (CID 174363276) is 2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide?
The canonical SMILES for 2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(C(C)SC)cc1F.
What is the InChIKey of 2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide?
The InChIKey is QNINTTQHIGKFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2S/c1-6(14-2)7-3-4-8(10(12)13)9(11)5-7/h3-6H,1-2H3,(H3,12,13).
What are the key properties of 2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide?
2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide has a molecular weight of 212.29 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-methylsulfanylethyl)benzenecarboximidamide is sourced from PubChem (CID 174363276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).