2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine

C12H13FN2S2 — CID 95472479

IUPAC2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine
SMILESNCCSCc1csc(-c2ccccc2F)n1
InChIInChI=1S/C12H13FN2S2/c13-11-4-2-1-3-10(11)12-15-9(8-17-12)7-16-6-5-14/h1-4,8H,5-7,14H2
InChIKeyIQIUPNOLHPVVRD-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.14
Rot. Bonds5

About 2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine

2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine (PubChem CID 95472479) has the molecular formula C12H13FN2S2 and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine
PubChem CID95472479
Molecular FormulaC12H13FN2S2
Molecular Weight268.38 g/mol
Exact Mass268.05
IUPAC Name2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine
SMILESNCCSCc1csc(-c2ccccc2F)n1
InChIInChI=1S/C12H13FN2S2/c13-11-4-2-1-3-10(11)12-15-9(8-17-12)7-16-6-5-14/h1-4,8H,5-7,14H2
InChIKeyIQIUPNOLHPVVRD-UHFFFAOYSA-N
XLogP3.14
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine?
The IUPAC name of 2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine (CID 95472479) is 2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine?
The canonical SMILES for 2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine is NCCSCc1csc(-c2ccccc2F)n1.
What is the InChIKey of 2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine?
The InChIKey is IQIUPNOLHPVVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S2/c13-11-4-2-1-3-10(11)12-15-9(8-17-12)7-16-6-5-14/h1-4,8H,5-7,14H2.
What are the key properties of 2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine?
2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine has a molecular weight of 268.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine is sourced from PubChem (CID 95472479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).