6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde

C11H16N2OS — CID 140994202

IUPAC6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
SMILESCCCNC1CCc2nc(C=O)sc2C1
InChIInChI=1S/C11H16N2OS/c1-2-5-12-8-3-4-9-10(6-8)15-11(7-14)13-9/h7-8,12H,2-6H2,1H3
InChIKeyFGPLHVMQLSBGSR-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.81
Rot. Bonds4

About 6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde

6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde (PubChem CID 140994202) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde.

Molecular Properties

Compound Name6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
PubChem CID140994202
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
SMILESCCCNC1CCc2nc(C=O)sc2C1
InChIInChI=1S/C11H16N2OS/c1-2-5-12-8-3-4-9-10(6-8)15-11(7-14)13-9/h7-8,12H,2-6H2,1H3
InChIKeyFGPLHVMQLSBGSR-UHFFFAOYSA-N
XLogP1.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S)-N-propyl-2-[(E)-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]diazenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 171703301
6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydroiodide
CID 131853542
6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
CID 11615735
(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;dichloride;hydrate
CID 154730531
6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
CID 62927739
bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
CID 137395465
(2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
CID 10294259
2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 123319282
(6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
CID 95162278
2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide
CID 144548103
(6R)-2-butyl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 99908843
N-(2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)propanamide
CID 66614061

Frequently Asked Questions

What is the IUPAC name of 6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
The IUPAC name of 6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde (CID 140994202) is 6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde.
What is the SMILES notation for 6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
The canonical SMILES for 6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde is CCCNC1CCc2nc(C=O)sc2C1.
What is the InChIKey of 6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
The InChIKey is FGPLHVMQLSBGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-2-5-12-8-3-4-9-10(6-8)15-11(7-14)13-9/h7-8,12H,2-6H2,1H3.
What are the key properties of 6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde?
6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde has a molecular weight of 224.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde is sourced from PubChem (CID 140994202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).