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

C8H12N4S — CID 14171366

IUPAC3-amino-5-(butylamino)-1,2-thiazole-4-carbonitrile
SMILESCCCCNc1snc(N)c1C#N
InChIInChI=1S/C8H12N4S/c1-2-3-4-11-8-6(5-9)7(10)12-13-8/h11H,2-4H2,1H3,(H2,10,12)
InChIKeyZFZKPSFDDKUZDV-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.81
Rot. Bonds4

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

3-amino-5-(butylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 14171366) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 3-amino-5-(butylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(butylamino)-1,2-thiazole-4-carbonitrile
PubChem CID14171366
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name3-amino-5-(butylamino)-1,2-thiazole-4-carbonitrile
SMILESCCCCNc1snc(N)c1C#N
InChIInChI=1S/C8H12N4S/c1-2-3-4-11-8-6(5-9)7(10)12-13-8/h11H,2-4H2,1H3,(H2,10,12)
InChIKeyZFZKPSFDDKUZDV-UHFFFAOYSA-N
XLogP1.81
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-amino-5-(butylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-amino-5-(butylamino)-1,2-thiazole-4-carbonitrile (CID 14171366) is 3-amino-5-(butylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-(butylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-(butylamino)-1,2-thiazole-4-carbonitrile is CCCCNc1snc(N)c1C#N.
What is the InChIKey of 3-amino-5-(butylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is ZFZKPSFDDKUZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S/c1-2-3-4-11-8-6(5-9)7(10)12-13-8/h11H,2-4H2,1H3,(H2,10,12).
What are the key properties of 3-amino-5-(butylamino)-1,2-thiazole-4-carbonitrile?
3-amino-5-(butylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 196.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(butylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 14171366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).