5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol

C10H11FN2S — CID 173465455

IUPAC5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol
SMILESNC=C/C=N/Cc1ccc(F)c(S)c1
InChIInChI=1S/C10H11FN2S/c11-9-3-2-8(6-10(9)14)7-13-5-1-4-12/h1-6,14H,7,12H2/b4-1?,13-5+
InChIKeyWUIVPQDZYVWRIO-DENPBMIISA-N
MW210.28 g/mol
LogP2.16
Rot. Bonds3

About 5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol

5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol (PubChem CID 173465455) has the molecular formula C10H11FN2S and a molecular weight of 210.28 g/mol. Its IUPAC name is 5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol.

Molecular Properties

Compound Name5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol
PubChem CID173465455
Molecular FormulaC10H11FN2S
Molecular Weight210.28 g/mol
Exact Mass210.06
IUPAC Name5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol
SMILESNC=C/C=N/Cc1ccc(F)c(S)c1
InChIInChI=1S/C10H11FN2S/c11-9-3-2-8(6-10(9)14)7-13-5-1-4-12/h1-6,14H,7,12H2/b4-1?,13-5+
InChIKeyWUIVPQDZYVWRIO-DENPBMIISA-N
XLogP2.16
TPSA38.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol?
The IUPAC name of 5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol (CID 173465455) is 5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol.
What is the SMILES notation for 5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol?
The canonical SMILES for 5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol is NC=C/C=N/Cc1ccc(F)c(S)c1.
What is the InChIKey of 5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol?
The InChIKey is WUIVPQDZYVWRIO-DENPBMIISA-N. The full InChI is InChI=1S/C10H11FN2S/c11-9-3-2-8(6-10(9)14)7-13-5-1-4-12/h1-6,14H,7,12H2/b4-1?,13-5+.
What are the key properties of 5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol?
5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol has a molecular weight of 210.28 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminoprop-2-enylideneamino)methyl]-2-fluorobenzenethiol is sourced from PubChem (CID 173465455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).