2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile

C12H16N2S — CID 55026344

IUPAC2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile
SMILESCCCC1CCc2nc(CC#N)sc2C1
InChIInChI=1S/C12H16N2S/c1-2-3-9-4-5-10-11(8-9)15-12(14-10)6-7-13/h9H,2-6,8H2,1H3
InChIKeyFTXVLMVEWXTYNV-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.11
Rot. Bonds3

About 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile

2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile (PubChem CID 55026344) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile
PubChem CID55026344
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile
SMILESCCCC1CCc2nc(CC#N)sc2C1
InChIInChI=1S/C12H16N2S/c1-2-3-9-4-5-10-11(8-9)15-12(14-10)6-7-13/h9H,2-6,8H2,1H3
InChIKeyFTXVLMVEWXTYNV-UHFFFAOYSA-N
XLogP3.11
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanone
CID 63526150
N-methyl-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62941430
(2-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine
CID 121002752
1-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cycloheptan-1-amine
CID 63526246
2-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol
CID 115066888
2-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-methylethanamine
CID 62542565
N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119311177
2-(3-bromophenyl)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 79831385
3-acetamido-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 51101621
2-[methyl(methylsulfonyl)amino]-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 60610311
2-amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 2887397
(2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 120629236

Frequently Asked Questions

What is the IUPAC name of 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile?
The IUPAC name of 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile (CID 55026344) is 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile?
The canonical SMILES for 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile is CCCC1CCc2nc(CC#N)sc2C1.
What is the InChIKey of 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile?
The InChIKey is FTXVLMVEWXTYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-2-3-9-4-5-10-11(8-9)15-12(14-10)6-7-13/h9H,2-6,8H2,1H3.
What are the key properties of 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile?
2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile has a molecular weight of 220.34 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile is sourced from PubChem (CID 55026344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).