3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine

C13H12FN3S3 — CID 115383324

IUPAC3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCSc1nnc(SCc2ccc(F)c(C#CCN)c2)s1
InChIInChI=1S/C13H12FN3S3/c1-18-12-16-17-13(20-12)19-8-9-4-5-11(14)10(7-9)3-2-6-15/h4-5,7H,6,8,15H2,1H3
InChIKeyOUKKUFMOTVKRIW-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.00
Rot. Bonds4

About 3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine

3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine (PubChem CID 115383324) has the molecular formula C13H12FN3S3 and a molecular weight of 325.46 g/mol. Its IUPAC name is 3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
PubChem CID115383324
Molecular FormulaC13H12FN3S3
Molecular Weight325.46 g/mol
Exact Mass325.02
IUPAC Name3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
SMILESCSc1nnc(SCc2ccc(F)c(C#CCN)c2)s1
InChIInChI=1S/C13H12FN3S3/c1-18-12-16-17-13(20-12)19-8-9-4-5-11(14)10(7-9)3-2-6-15/h4-5,7H,6,8,15H2,1H3
InChIKeyOUKKUFMOTVKRIW-UHFFFAOYSA-N
XLogP3.00
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 55226709
3-[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 62764872
3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 115383344
4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 103760277
4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol
CID 115383357
3-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969274
N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
CID 54968872
N,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide
CID 17397873
3-[2-fluoro-5-(2-propoxyethoxymethyl)phenyl]prop-2-yn-1-amine
CID 63684755
3-[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 115383351
3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile
CID 54968865
2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345292

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine (CID 115383324) is 3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine is CSc1nnc(SCc2ccc(F)c(C#CCN)c2)s1.
What is the InChIKey of 3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
The InChIKey is OUKKUFMOTVKRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S3/c1-18-12-16-17-13(20-12)19-8-9-4-5-11(14)10(7-9)3-2-6-15/h4-5,7H,6,8,15H2,1H3.
What are the key properties of 3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine?
3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine has a molecular weight of 325.46 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 115383324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).