4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile

C8H7ClN4S — CID 130662565

IUPAC4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile
SMILESCC(C#N)CNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C8H7ClN4S/c1-5(2-10)4-12-8-13-7(9)6(3-11)14-8/h5H,4H2,1H3,(H,12,13)
InChIKeyYPEJHVXQZAUNTQ-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.24
Rot. Bonds3

About 4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile

4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile (PubChem CID 130662565) has the molecular formula C8H7ClN4S and a molecular weight of 226.69 g/mol. Its IUPAC name is 4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile
PubChem CID130662565
Molecular FormulaC8H7ClN4S
Molecular Weight226.69 g/mol
Exact Mass226.01
IUPAC Name4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile
SMILESCC(C#N)CNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C8H7ClN4S/c1-5(2-10)4-12-8-13-7(9)6(3-11)14-8/h5H,4H2,1H3,(H,12,13)
InChIKeyYPEJHVXQZAUNTQ-UHFFFAOYSA-N
XLogP2.24
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile (CID 130662565) is 4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile is CC(C#N)CNc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile?
The InChIKey is YPEJHVXQZAUNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4S/c1-5(2-10)4-12-8-13-7(9)6(3-11)14-8/h5H,4H2,1H3,(H,12,13).
What are the key properties of 4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile has a molecular weight of 226.69 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-cyanopropylamino)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 130662565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).