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

C12H19N3S — CID 115327250

IUPAC3-methyl-5-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCCCCC(C)C)c1C#N
InChIInChI=1S/C12H19N3S/c1-9(2)6-4-5-7-14-12-11(8-13)10(3)15-16-12/h9,14H,4-7H2,1-3H3
InChIKeyMWQLXCZYQXVJMO-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.56
Rot. Bonds6

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

3-methyl-5-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 115327250) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-methyl-5-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile
PubChem CID115327250
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name3-methyl-5-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCCCCC(C)C)c1C#N
InChIInChI=1S/C12H19N3S/c1-9(2)6-4-5-7-14-12-11(8-13)10(3)15-16-12/h9,14H,4-7H2,1-3H3
InChIKeyMWQLXCZYQXVJMO-UHFFFAOYSA-N
XLogP3.56
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.56
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-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile (CID 115327250) is 3-methyl-5-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile is Cc1nsc(NCCCCC(C)C)c1C#N.
What is the InChIKey of 3-methyl-5-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is MWQLXCZYQXVJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-9(2)6-4-5-7-14-12-11(8-13)10(3)15-16-12/h9,14H,4-7H2,1-3H3.
What are the key properties of 3-methyl-5-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile?
3-methyl-5-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 237.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 115327250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).