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

C11H9ClN4S2 — CID 17405055

IUPAC2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(Nc2ccccc2Cl)s1
InChIInChI=1S/C11H9ClN4S2/c1-7(6-13)17-11-16-15-10(18-11)14-9-5-3-2-4-8(9)12/h2-5,7H,1H3,(H,14,15)
InChIKeyIWLSZOJNGIBWOF-UHFFFAOYSA-N
MW296.81 g/mol
LogP3.94
Rot. Bonds4

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

2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile (PubChem CID 17405055) has the molecular formula C11H9ClN4S2 and a molecular weight of 296.81 g/mol. Its IUPAC name is 2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
PubChem CID17405055
Molecular FormulaC11H9ClN4S2
Molecular Weight296.81 g/mol
Exact Mass296.00
IUPAC Name2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(Nc2ccccc2Cl)s1
InChIInChI=1S/C11H9ClN4S2/c1-7(6-13)17-11-16-15-10(18-11)14-9-5-3-2-4-8(9)12/h2-5,7H,1H3,(H,14,15)
InChIKeyIWLSZOJNGIBWOF-UHFFFAOYSA-N
XLogP3.94
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.81
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 17404724
2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 17406320
N-(2-chlorophenyl)-5-(1-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 163308231
N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18778734
(2R)-N-(2-chlorophenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972242
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 24519336
N-(3-chloro-2-methylphenyl)-5-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24519306
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 24519322
(3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2534354
3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione
CID 3511764
(2R)-N-(2-cyanophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9220790
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4814966

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The IUPAC name of 2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile (CID 17405055) is 2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The canonical SMILES for 2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile is CC(C#N)Sc1nnc(Nc2ccccc2Cl)s1.
What is the InChIKey of 2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
The InChIKey is IWLSZOJNGIBWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4S2/c1-7(6-13)17-11-16-15-10(18-11)14-9-5-3-2-4-8(9)12/h2-5,7H,1H3,(H,14,15).
What are the key properties of 2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile?
2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile has a molecular weight of 296.81 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 17405055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).