(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile

C14H12FN5S2 — CID 31577368

IUPAC(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile
SMILESN#CCC[C@@H](C#N)CSc1nnc(Nc2cccc(F)c2)s1
InChIInChI=1S/C14H12FN5S2/c15-11-4-1-5-12(7-11)18-13-19-20-14(22-13)21-9-10(8-17)3-2-6-16/h1,4-5,7,10H,2-3,9H2,(H,18,19)/t10-/m0/s1
InChIKeyCADYPKRVODBKEF-JTQLQIEISA-N
MW333.42 g/mol
LogP3.96
Rot. Bonds7

About (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile

(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile (PubChem CID 31577368) has the molecular formula C14H12FN5S2 and a molecular weight of 333.42 g/mol. Its IUPAC name is (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile
PubChem CID31577368
Molecular FormulaC14H12FN5S2
Molecular Weight333.42 g/mol
Exact Mass333.05
IUPAC Name(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile
SMILESN#CCC[C@@H](C#N)CSc1nnc(Nc2cccc(F)c2)s1
InChIInChI=1S/C14H12FN5S2/c15-11-4-1-5-12(7-11)18-13-19-20-14(22-13)21-9-10(8-17)3-2-6-16/h1,4-5,7,10H,2-3,9H2,(H,18,19)/t10-/m0/s1
InChIKeyCADYPKRVODBKEF-JTQLQIEISA-N
XLogP3.96
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile with MolForge

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Related Compounds

5-(2-aminoethylsulfanyl)-N-(3-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 94696801
N-(3-fluorophenyl)-5-(pyrimidin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 99795044
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674150
5-(2-ethoxyethylsulfanyl)-N-(3-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 8674010
(2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8023777
(2S)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8023776
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 8674038
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18194114
3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile
CID 94698040
5-bromo-N-(3-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 64622828
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 8674152
4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396470

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile?
The IUPAC name of (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile (CID 31577368) is (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile is N#CCC[C@@H](C#N)CSc1nnc(Nc2cccc(F)c2)s1.
What is the InChIKey of (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile?
The InChIKey is CADYPKRVODBKEF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H12FN5S2/c15-11-4-1-5-12(7-11)18-13-19-20-14(22-13)21-9-10(8-17)3-2-6-16/h1,4-5,7,10H,2-3,9H2,(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile?
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile has a molecular weight of 333.42 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile is sourced from PubChem (CID 31577368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).