5-[butyl(methyl)amino]-1,3-thiazole-2-carbaldehyde

C9H14N2OS — CID 139758906

IUPAC5-[butyl(methyl)amino]-1,3-thiazole-2-carbaldehyde
SMILESCCCCN(C)c1cnc(C=O)s1
InChIInChI=1S/C9H14N2OS/c1-3-4-5-11(2)9-6-10-8(7-12)13-9/h6-7H,3-5H2,1-2H3
InChIKeyHJVRICPSEIAIOS-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.19
Rot. Bonds5

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

5-[butyl(methyl)amino]-1,3-thiazole-2-carbaldehyde (PubChem CID 139758906) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-[butyl(methyl)amino]-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name5-[butyl(methyl)amino]-1,3-thiazole-2-carbaldehyde
PubChem CID139758906
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name5-[butyl(methyl)amino]-1,3-thiazole-2-carbaldehyde
SMILESCCCCN(C)c1cnc(C=O)s1
InChIInChI=1S/C9H14N2OS/c1-3-4-5-11(2)9-6-10-8(7-12)13-9/h6-7H,3-5H2,1-2H3
InChIKeyHJVRICPSEIAIOS-UHFFFAOYSA-N
XLogP2.19
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.19
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 5-[butyl(methyl)amino]-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 5-[butyl(methyl)amino]-1,3-thiazole-2-carbaldehyde (CID 139758906) is 5-[butyl(methyl)amino]-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 5-[butyl(methyl)amino]-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 5-[butyl(methyl)amino]-1,3-thiazole-2-carbaldehyde is CCCCN(C)c1cnc(C=O)s1.
What is the InChIKey of 5-[butyl(methyl)amino]-1,3-thiazole-2-carbaldehyde?
The InChIKey is HJVRICPSEIAIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-3-4-5-11(2)9-6-10-8(7-12)13-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-[butyl(methyl)amino]-1,3-thiazole-2-carbaldehyde?
5-[butyl(methyl)amino]-1,3-thiazole-2-carbaldehyde has a molecular weight of 198.29 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl(methyl)amino]-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 139758906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).