3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine

C13H11FN2S2 — CID 54969826

IUPAC3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(CSc2nccs2)c(F)c1
InChIInChI=1S/C13H11FN2S2/c14-12-8-10(2-1-5-15)3-4-11(12)9-18-13-16-6-7-17-13/h3-4,6-8H,5,9,15H2
InChIKeyYSYNRCJKBVRHBH-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.88
Rot. Bonds3

About 3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine

3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine (PubChem CID 54969826) has the molecular formula C13H11FN2S2 and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
PubChem CID54969826
Molecular FormulaC13H11FN2S2
Molecular Weight278.38 g/mol
Exact Mass278.03
IUPAC Name3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(CSc2nccs2)c(F)c1
InChIInChI=1S/C13H11FN2S2/c14-12-8-10(2-1-5-15)3-4-11(12)9-18-13-16-6-7-17-13/h3-4,6-8H,5,9,15H2
InChIKeyYSYNRCJKBVRHBH-UHFFFAOYSA-N
XLogP2.88
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[5-fluoro-2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 63289568
3-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 104603637
3-[4-(tert-butylsulfanylmethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 54970014
3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine
CID 62403587
5-chloro-2-(1,3-thiazol-2-ylsulfanylmethyl)aniline
CID 62101108
2-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
CID 63819371
3-bromo-4-(1,3-thiazol-2-ylsulfanylmethyl)aniline
CID 61220458
5-fluoro-N'-hydroxy-2-(1,3-thiazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 55172518
3-[3-fluoro-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]prop-2-yn-1-amine
CID 54969911
4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 54926490
3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54968969
[4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 61220084

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine (CID 54969826) is 3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1ccc(CSc2nccs2)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is YSYNRCJKBVRHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2S2/c14-12-8-10(2-1-5-15)3-4-11(12)9-18-13-16-6-7-17-13/h3-4,6-8H,5,9,15H2.
What are the key properties of 3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 278.38 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54969826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).