3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile

C8H10ClN3S2 — CID 133429853

IUPAC3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCN(C)CCSc1snc(Cl)c1C#N
InChIInChI=1S/C8H10ClN3S2/c1-12(2)3-4-13-8-6(5-10)7(9)11-14-8/h3-4H2,1-2H3
InChIKeyBEUNKGPFKNZBOC-UHFFFAOYSA-N
MW247.78 g/mol
LogP2.32
Rot. Bonds4

About 3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile

3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile (PubChem CID 133429853) has the molecular formula C8H10ClN3S2 and a molecular weight of 247.78 g/mol. Its IUPAC name is 3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile
PubChem CID133429853
Molecular FormulaC8H10ClN3S2
Molecular Weight247.78 g/mol
Exact Mass247.00
IUPAC Name3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCN(C)CCSc1snc(Cl)c1C#N
InChIInChI=1S/C8H10ClN3S2/c1-12(2)3-4-13-8-6(5-10)7(9)11-14-8/h3-4H2,1-2H3
InChIKeyBEUNKGPFKNZBOC-UHFFFAOYSA-N
XLogP2.32
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.78
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile (CID 133429853) is 3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile is CN(C)CCSc1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile?
The InChIKey is BEUNKGPFKNZBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3S2/c1-12(2)3-4-13-8-6(5-10)7(9)11-14-8/h3-4H2,1-2H3.
What are the key properties of 3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile has a molecular weight of 247.78 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-(dimethylamino)ethylsulfanyl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133429853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).