6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C16H17N3OS — CID 39198017

IUPAC6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCCCc1nn2c(C=O)c(-c3ccc(C)c(C)c3)nc2s1
InChIInChI=1S/C16H17N3OS/c1-4-5-14-18-19-13(9-20)15(17-16(19)21-14)12-7-6-10(2)11(3)8-12/h6-9H,4-5H2,1-3H3
InChIKeyYKRPFBSKVJUDBU-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.84
Rot. Bonds4

About 6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39198017) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39198017
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCCCc1nn2c(C=O)c(-c3ccc(C)c(C)c3)nc2s1
InChIInChI=1S/C16H17N3OS/c1-4-5-14-18-19-13(9-20)15(17-16(19)21-14)12-7-6-10(2)11(3)8-12/h6-9H,4-5H2,1-3H3
InChIKeyYKRPFBSKVJUDBU-UHFFFAOYSA-N
XLogP3.84
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethoxyphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198036
6-(3,4-dimethoxyphenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197939
6-(3,4-dimethylphenyl)-2-ethyl-5-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209833
6-(4-fluorophenyl)-2-[2-(4-methylphenyl)ethyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198202
6-(4-fluoro-3-methylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219457
2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198215
2-(2-methylpropyl)-6-(4-phenylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198060
6-(4-bromophenyl)-2-(2-methylpropyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198057
2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 118714321
2-methyl-6-(4-propoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197835
2-benzyl-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198142
2-(3-phenoxypropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198239

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39198017) is 6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is CCCc1nn2c(C=O)c(-c3ccc(C)c(C)c3)nc2s1.
What is the InChIKey of 6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is YKRPFBSKVJUDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-4-5-14-18-19-13(9-20)15(17-16(19)21-14)12-7-6-10(2)11(3)8-12/h6-9H,4-5H2,1-3H3.
What are the key properties of 6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 299.40 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39198017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).