2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile

C11H9BrN4S2 — CID 17404724

IUPAC2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(Nc2cccc(Br)c2)s1
InChIInChI=1S/C11H9BrN4S2/c1-7(6-13)17-11-16-15-10(18-11)14-9-4-2-3-8(12)5-9/h2-5,7H,1H3,(H,14,15)
InChIKeyBBYFGRBWPGHGPS-UHFFFAOYSA-N
MW341.26 g/mol
LogP4.05
Rot. Bonds4

About 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile

2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile (PubChem CID 17404724) has the molecular formula C11H9BrN4S2 and a molecular weight of 341.26 g/mol. Its IUPAC name is 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
PubChem CID17404724
Molecular FormulaC11H9BrN4S2
Molecular Weight341.26 g/mol
Exact Mass339.95
IUPAC Name2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(Nc2cccc(Br)c2)s1
InChIInChI=1S/C11H9BrN4S2/c1-7(6-13)17-11-16-15-10(18-11)14-9-4-2-3-8(12)5-9/h2-5,7H,1H3,(H,14,15)
InChIKeyBBYFGRBWPGHGPS-UHFFFAOYSA-N
XLogP4.05
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 60600433
N-(3-bromophenyl)-5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 134052425
2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 17405055
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 24520725
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
CID 24520738
N-(3-bromophenyl)-5-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24631426
N-(3-bromophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 35194362
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 24524227
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46674855
(2S)-N-(3-acetylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7377917
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 27189567
(2S)-N-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888537

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The IUPAC name of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile (CID 17404724) is 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The canonical SMILES for 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile is CC(C#N)Sc1nnc(Nc2cccc(Br)c2)s1.
What is the InChIKey of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The InChIKey is BBYFGRBWPGHGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4S2/c1-7(6-13)17-11-16-15-10(18-11)14-9-4-2-3-8(12)5-9/h2-5,7H,1H3,(H,14,15).
What are the key properties of 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile has a molecular weight of 341.26 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 17404724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).