2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide

C16H14FN3S — CID 107118520

IUPAC2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSc2cc3ccccc3[nH]2)c1F
InChIInChI=1S/C16H14FN3S/c17-15-11(5-3-6-12(15)16(18)19)9-21-14-8-10-4-1-2-7-13(10)20-14/h1-8,20H,9H2,(H3,18,19)
InChIKeyJUJZBYDMRVTKQN-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.88
Rot. Bonds4

About 2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide

2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 107118520) has the molecular formula C16H14FN3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID107118520
Molecular FormulaC16H14FN3S
Molecular Weight299.37 g/mol
Exact Mass299.09
IUPAC Name2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSc2cc3ccccc3[nH]2)c1F
InChIInChI=1S/C16H14FN3S/c17-15-11(5-3-6-12(15)16(18)19)9-21-14-8-10-4-1-2-7-13(10)20-14/h1-8,20H,9H2,(H3,18,19)
InChIKeyJUJZBYDMRVTKQN-UHFFFAOYSA-N
XLogP3.88
TPSA65.66 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.88
H-Bond Donors ≤ 53
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-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide (CID 107118520) is 2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(CSc2cc3ccccc3[nH]2)c1F.
What is the InChIKey of 2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is JUJZBYDMRVTKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S/c17-15-11(5-3-6-12(15)16(18)19)9-21-14-8-10-4-1-2-7-13(10)20-14/h1-8,20H,9H2,(H3,18,19).
What are the key properties of 2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide?
2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 299.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 107118520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).