2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile

C12H11FN4S2 — CID 103760325

IUPAC2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile
SMILESCN(C)c1nnc(SCc2cc(F)ccc2C#N)s1
InChIInChI=1S/C12H11FN4S2/c1-17(2)11-15-16-12(19-11)18-7-9-5-10(13)4-3-8(9)6-14/h3-5H,7H2,1-2H3
InChIKeyMRBIFQPMXUWVGA-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.91
Rot. Bonds4

About 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile

2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 103760325) has the molecular formula C12H11FN4S2 and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID103760325
Molecular FormulaC12H11FN4S2
Molecular Weight294.38 g/mol
Exact Mass294.04
IUPAC Name2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile
SMILESCN(C)c1nnc(SCc2cc(F)ccc2C#N)s1
InChIInChI=1S/C12H11FN4S2/c1-17(2)11-15-16-12(19-11)18-7-9-5-10(13)4-3-8(9)6-14/h3-5H,7H2,1-2H3
InChIKeyMRBIFQPMXUWVGA-UHFFFAOYSA-N
XLogP2.91
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 103760277
4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 113256504
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 103759983
5-[2-(aminomethyl)-4-fluorophenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738353
[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorophenyl]methanol
CID 63814008
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
5-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 64611286
2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 114014499
4-fluoro-2-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 64765962
5-[[4-(aminomethyl)-2-chlorophenyl]methylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 102669150
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 63737311
2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64770255

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile (CID 103760325) is 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile is CN(C)c1nnc(SCc2cc(F)ccc2C#N)s1.
What is the InChIKey of 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is MRBIFQPMXUWVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4S2/c1-17(2)11-15-16-12(19-11)18-7-9-5-10(13)4-3-8(9)6-14/h3-5H,7H2,1-2H3.
What are the key properties of 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile?
2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 294.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103760325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).