3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile

C11H7N5S2 — CID 94698040

IUPAC3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile
SMILESN#CCSc1nnc(Nc2cccc(C#N)c2)s1
InChIInChI=1S/C11H7N5S2/c12-4-5-17-11-16-15-10(18-11)14-9-3-1-2-8(6-9)7-13/h1-3,6H,5H2,(H,14,15)
InChIKeyJOGFJEDGXIUKGE-UHFFFAOYSA-N
MW273.35 g/mol
LogP2.77
Rot. Bonds4

About 3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile

3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile (PubChem CID 94698040) has the molecular formula C11H7N5S2 and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile
PubChem CID94698040
Molecular FormulaC11H7N5S2
Molecular Weight273.35 g/mol
Exact Mass273.01
IUPAC Name3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile
SMILESN#CCSc1nnc(Nc2cccc(C#N)c2)s1
InChIInChI=1S/C11H7N5S2/c12-4-5-17-11-16-15-10(18-11)14-9-3-1-2-8(6-9)7-13/h1-3,6H,5H2,(H,14,15)
InChIKeyJOGFJEDGXIUKGE-UHFFFAOYSA-N
XLogP2.77
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 54376798
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CID 70088664
N-(3-cyanophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2507447
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pentanedinitrile
CID 31577368
N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27067497
N-(3-cyanophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660679
3-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2635787
2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
CID 27063016
2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283574
3-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethoxy]benzonitrile
CID 47288425
N-(3-fluorophenyl)-5-(pyrimidin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 99795044
5-(2-aminoethylsulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 94695298

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile (CID 94698040) is 3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile is N#CCSc1nnc(Nc2cccc(C#N)c2)s1.
What is the InChIKey of 3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile?
The InChIKey is JOGFJEDGXIUKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5S2/c12-4-5-17-11-16-15-10(18-11)14-9-3-1-2-8(6-9)7-13/h1-3,6H,5H2,(H,14,15).
What are the key properties of 3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile?
3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile has a molecular weight of 273.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile is sourced from PubChem (CID 94698040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).