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

C9H12ClN3S — CID 106595806

IUPAC4-chloro-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carbonitrile
SMILESCCC(C)(C)Nc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H12ClN3S/c1-4-9(2,3)13-8-12-7(10)6(5-11)14-8/h4H2,1-3H3,(H,12,13)
InChIKeyDYGNQXDGHWOFLZ-UHFFFAOYSA-N
MW229.74 g/mol
LogP3.27
Rot. Bonds3

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

4-chloro-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carbonitrile (PubChem CID 106595806) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 4-chloro-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carbonitrile
PubChem CID106595806
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name4-chloro-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carbonitrile
SMILESCCC(C)(C)Nc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H12ClN3S/c1-4-9(2,3)13-8-12-7(10)6(5-11)14-8/h4H2,1-3H3,(H,12,13)
InChIKeyDYGNQXDGHWOFLZ-UHFFFAOYSA-N
XLogP3.27
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carbonitrile (CID 106595806) is 4-chloro-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carbonitrile is CCC(C)(C)Nc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carbonitrile?
The InChIKey is DYGNQXDGHWOFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-4-9(2,3)13-8-12-7(10)6(5-11)14-8/h4H2,1-3H3,(H,12,13).
What are the key properties of 4-chloro-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carbonitrile has a molecular weight of 229.74 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106595806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).