2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde

C13H22N2OS — CID 79393619

IUPAC2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCC(C)CCN(C)c1nc(C(C)C)c(C=O)s1
InChIInChI=1S/C13H22N2OS/c1-9(2)6-7-15(5)13-14-12(10(3)4)11(8-16)17-13/h8-10H,6-7H2,1-5H3
InChIKeyIDHPCBNVMVVTKP-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.56
Rot. Bonds6

About 2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde

2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (PubChem CID 79393619) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
PubChem CID79393619
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCC(C)CCN(C)c1nc(C(C)C)c(C=O)s1
InChIInChI=1S/C13H22N2OS/c1-9(2)6-7-15(5)13-14-12(10(3)4)11(8-16)17-13/h8-10H,6-7H2,1-5H3
InChIKeyIDHPCBNVMVVTKP-UHFFFAOYSA-N
XLogP3.56
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (CID 79393619) is 2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is CC(C)CCN(C)c1nc(C(C)C)c(C=O)s1.
What is the InChIKey of 2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The InChIKey is IDHPCBNVMVVTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-9(2)6-7-15(5)13-14-12(10(3)4)11(8-16)17-13/h8-10H,6-7H2,1-5H3.
What are the key properties of 2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde has a molecular weight of 254.40 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-methylbutyl)amino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 79393619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).