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

C8H10ClN3S — CID 47276957

IUPAC5-(butylamino)-3-chloro-1,2-thiazole-4-carbonitrile
SMILESCCCCNc1snc(Cl)c1C#N
InChIInChI=1S/C8H10ClN3S/c1-2-3-4-11-8-6(5-10)7(9)12-13-8/h11H,2-4H2,1H3
InChIKeyAIDFEJDMCWWFID-UHFFFAOYSA-N
MW215.71 g/mol
LogP2.88
Rot. Bonds4

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

5-(butylamino)-3-chloro-1,2-thiazole-4-carbonitrile (PubChem CID 47276957) has the molecular formula C8H10ClN3S and a molecular weight of 215.71 g/mol. Its IUPAC name is 5-(butylamino)-3-chloro-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(butylamino)-3-chloro-1,2-thiazole-4-carbonitrile
PubChem CID47276957
Molecular FormulaC8H10ClN3S
Molecular Weight215.71 g/mol
Exact Mass215.03
IUPAC Name5-(butylamino)-3-chloro-1,2-thiazole-4-carbonitrile
SMILESCCCCNc1snc(Cl)c1C#N
InChIInChI=1S/C8H10ClN3S/c1-2-3-4-11-8-6(5-10)7(9)12-13-8/h11H,2-4H2,1H3
InChIKeyAIDFEJDMCWWFID-UHFFFAOYSA-N
XLogP2.88
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(butylamino)-3-chloro-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(butylamino)-3-chloro-1,2-thiazole-4-carbonitrile (CID 47276957) is 5-(butylamino)-3-chloro-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(butylamino)-3-chloro-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(butylamino)-3-chloro-1,2-thiazole-4-carbonitrile is CCCCNc1snc(Cl)c1C#N.
What is the InChIKey of 5-(butylamino)-3-chloro-1,2-thiazole-4-carbonitrile?
The InChIKey is AIDFEJDMCWWFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3S/c1-2-3-4-11-8-6(5-10)7(9)12-13-8/h11H,2-4H2,1H3.
What are the key properties of 5-(butylamino)-3-chloro-1,2-thiazole-4-carbonitrile?
5-(butylamino)-3-chloro-1,2-thiazole-4-carbonitrile has a molecular weight of 215.71 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylamino)-3-chloro-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 47276957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).