1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile

C16H18N2S — CID 104632302

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C16H18N2S/c1-12-5-4-8-16(9-12,11-17)10-15-18-13-6-2-3-7-14(13)19-15/h2-3,6-7,12H,4-5,8-10H2,1H3
InChIKeyIYUQGXXWYMPZLD-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.56
Rot. Bonds2

About 1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile

1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile (PubChem CID 104632302) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile
PubChem CID104632302
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C16H18N2S/c1-12-5-4-8-16(9-12,11-17)10-15-18-13-6-2-3-7-14(13)19-15/h2-3,6-7,12H,4-5,8-10H2,1H3
InChIKeyIYUQGXXWYMPZLD-UHFFFAOYSA-N
XLogP4.56
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile
CID 104632299
1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile
CID 113435213
4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile
CID 104632304
1-(1,3-benzothiazol-2-ylmethyl)-4-methylcyclohexan-1-ol
CID 79818993
1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclobutan-1-ol
CID 103564355
2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749606
2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 104632305
1-(1,3-benzothiazol-2-ylmethyl)-3-propan-2-ylcyclohexan-1-amine
CID 107450120
3-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclopentan-1-ol
CID 116539918
1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol
CID 79818593
N-[[3-(1,3-benzothiazol-2-ylmethyl)-2-methyloxolan-3-yl]methyl]propan-2-amine
CID 114534767
1-(1,3-benzothiazol-2-ylmethyl)-2-ethylcyclohexan-1-amine
CID 79819494

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile (CID 104632302) is 1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile is CC1CCCC(C#N)(Cc2nc3ccccc3s2)C1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile?
The InChIKey is IYUQGXXWYMPZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-12-5-4-8-16(9-12,11-17)10-15-18-13-6-2-3-7-14(13)19-15/h2-3,6-7,12H,4-5,8-10H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile?
1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile has a molecular weight of 270.40 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 104632302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).