4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride

C10H11ClN2S — CID 170986640

IUPAC4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(C2NCCS2)cc1
InChIInChI=1S/C10H10N2S.ClH/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10;/h1-4,10,12H,5-6H2;1H
InChIKeyIPYBEALDKPXTEB-UHFFFAOYSA-N
MW226.73 g/mol
LogP2.32
Rot. Bonds1

About 4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride

4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride (PubChem CID 170986640) has the molecular formula C10H11ClN2S and a molecular weight of 226.73 g/mol. Its IUPAC name is 4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride
PubChem CID170986640
Molecular FormulaC10H11ClN2S
Molecular Weight226.73 g/mol
Exact Mass226.03
IUPAC Name4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(C2NCCS2)cc1
InChIInChI=1S/C10H10N2S.ClH/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10;/h1-4,10,12H,5-6H2;1H
InChIKeyIPYBEALDKPXTEB-UHFFFAOYSA-N
XLogP2.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-thiazinan-2-yl)benzonitrile
CID 66218756
(2R)-2-(4-fluorophenyl)-1,3-thiazolidine
CID 42544128
2-(4-methylphenyl)-1,3-thiazolidine
CID 2771069
2-methyl-4-[4-(1,3-thiazolidin-2-yl)phenyl]but-3-yn-2-ol
CID 3155923
(2S)-2-[4-(3-fluoropropoxy)phenyl]-1,3-thiazolidine
CID 42544290
(2R)-2-[4-(3-fluoropropoxy)phenyl]-1,3-thiazolidine
CID 42544288
2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine;hydrochloride
CID 14155913
2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine;hydrochloride
CID 126475922
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-cyclopenta-2,4-dien-1-ylbenzonitrile
CID 101062638
potassium 4-cyclopropylbenzonitrile
CID 176634269
(2R)-2-pyridin-2-yl-1,3-thiazolidine
CID 92855443

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride?
The IUPAC name of 4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride (CID 170986640) is 4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride?
The canonical SMILES for 4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride is Cl.N#Cc1ccc(C2NCCS2)cc1.
What is the InChIKey of 4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride?
The InChIKey is IPYBEALDKPXTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S.ClH/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10;/h1-4,10,12H,5-6H2;1H.
What are the key properties of 4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride?
4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride has a molecular weight of 226.73 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazolidin-2-yl)benzonitrile;hydrochloride is sourced from PubChem (CID 170986640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).