2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde

C13H22N2OS — CID 62765416

IUPAC2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde
SMILESCCC(C)N(C)c1nc(C(C)(C)C)c(C=O)s1
InChIInChI=1S/C13H22N2OS/c1-7-9(2)15(6)12-14-11(13(3,4)5)10(8-16)17-12/h8-9H,7H2,1-6H3
InChIKeyOKIKGPIZQLIIQE-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.49
Rot. Bonds4

About 2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde

2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde (PubChem CID 62765416) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde
PubChem CID62765416
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde
SMILESCCC(C)N(C)c1nc(C(C)(C)C)c(C=O)s1
InChIInChI=1S/C13H22N2OS/c1-7-9(2)15(6)12-14-11(13(3,4)5)10(8-16)17-12/h8-9H,7H2,1-6H3
InChIKeyOKIKGPIZQLIIQE-UHFFFAOYSA-N
XLogP3.49
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde (CID 62765416) is 2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde is CCC(C)N(C)c1nc(C(C)(C)C)c(C=O)s1.
What is the InChIKey of 2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is OKIKGPIZQLIIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-7-9(2)15(6)12-14-11(13(3,4)5)10(8-16)17-12/h8-9H,7H2,1-6H3.
What are the key properties of 2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde?
2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 254.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(methyl)amino]-4-tert-butyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62765416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).