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

C9H12ClN3S — CID 47277247

IUPAC3-chloro-5-(pentan-3-ylamino)-1,2-thiazole-4-carbonitrile
SMILESCCC(CC)Nc1snc(Cl)c1C#N
InChIInChI=1S/C9H12ClN3S/c1-3-6(4-2)12-9-7(5-11)8(10)13-14-9/h6,12H,3-4H2,1-2H3
InChIKeyDCFJVVJUJQGLCT-UHFFFAOYSA-N
MW229.74 g/mol
LogP3.27
Rot. Bonds4

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

3-chloro-5-(pentan-3-ylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 47277247) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 3-chloro-5-(pentan-3-ylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(pentan-3-ylamino)-1,2-thiazole-4-carbonitrile
PubChem CID47277247
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name3-chloro-5-(pentan-3-ylamino)-1,2-thiazole-4-carbonitrile
SMILESCCC(CC)Nc1snc(Cl)c1C#N
InChIInChI=1S/C9H12ClN3S/c1-3-6(4-2)12-9-7(5-11)8(10)13-14-9/h6,12H,3-4H2,1-2H3
InChIKeyDCFJVVJUJQGLCT-UHFFFAOYSA-N
XLogP3.27
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 3-chloro-5-(pentan-3-ylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(pentan-3-ylamino)-1,2-thiazole-4-carbonitrile (CID 47277247) is 3-chloro-5-(pentan-3-ylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(pentan-3-ylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(pentan-3-ylamino)-1,2-thiazole-4-carbonitrile is CCC(CC)Nc1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-5-(pentan-3-ylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is DCFJVVJUJQGLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-3-6(4-2)12-9-7(5-11)8(10)13-14-9/h6,12H,3-4H2,1-2H3.
What are the key properties of 3-chloro-5-(pentan-3-ylamino)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(pentan-3-ylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 229.74 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(pentan-3-ylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 47277247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).