5-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile

C11H17N3S — CID 79375217

IUPAC5-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCCCCCCNc1snc(C)c1C#N
InChIInChI=1S/C11H17N3S/c1-3-4-5-6-7-13-11-10(8-12)9(2)14-15-11/h13H,3-7H2,1-2H3
InChIKeyKBOCSPKSZRLICV-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.32
Rot. Bonds6

About 5-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile

5-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375217) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 5-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375217
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name5-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCCCCCCNc1snc(C)c1C#N
InChIInChI=1S/C11H17N3S/c1-3-4-5-6-7-13-11-10(8-12)9(2)14-15-11/h13H,3-7H2,1-2H3
InChIKeyKBOCSPKSZRLICV-UHFFFAOYSA-N
XLogP3.32
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.32
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-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375217) is 5-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile is CCCCCCNc1snc(C)c1C#N.
What is the InChIKey of 5-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is KBOCSPKSZRLICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-3-4-5-6-7-13-11-10(8-12)9(2)14-15-11/h13H,3-7H2,1-2H3.
What are the key properties of 5-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 223.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexylamino)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).