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

C13H21N3S — CID 79375136

IUPAC3-methyl-5-(octan-2-ylamino)-1,2-thiazole-4-carbonitrile
SMILESCCCCCCC(C)Nc1snc(C)c1C#N
InChIInChI=1S/C13H21N3S/c1-4-5-6-7-8-10(2)15-13-12(9-14)11(3)16-17-13/h10,15H,4-8H2,1-3H3
InChIKeyHAEVQODOMOVNPD-UHFFFAOYSA-N
MW251.40 g/mol
LogP4.09
Rot. Bonds7

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

3-methyl-5-(octan-2-ylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 79375136) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 3-methyl-5-(octan-2-ylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-(octan-2-ylamino)-1,2-thiazole-4-carbonitrile
PubChem CID79375136
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name3-methyl-5-(octan-2-ylamino)-1,2-thiazole-4-carbonitrile
SMILESCCCCCCC(C)Nc1snc(C)c1C#N
InChIInChI=1S/C13H21N3S/c1-4-5-6-7-8-10(2)15-13-12(9-14)11(3)16-17-13/h10,15H,4-8H2,1-3H3
InChIKeyHAEVQODOMOVNPD-UHFFFAOYSA-N
XLogP4.09
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 54.09
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 3-methyl-5-(octan-2-ylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-(octan-2-ylamino)-1,2-thiazole-4-carbonitrile (CID 79375136) is 3-methyl-5-(octan-2-ylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-(octan-2-ylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-(octan-2-ylamino)-1,2-thiazole-4-carbonitrile is CCCCCCC(C)Nc1snc(C)c1C#N.
What is the InChIKey of 3-methyl-5-(octan-2-ylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is HAEVQODOMOVNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-4-5-6-7-8-10(2)15-13-12(9-14)11(3)16-17-13/h10,15H,4-8H2,1-3H3.
What are the key properties of 3-methyl-5-(octan-2-ylamino)-1,2-thiazole-4-carbonitrile?
3-methyl-5-(octan-2-ylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 251.40 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(octan-2-ylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).