1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile

C13H12N2S — CID 116999861

IUPAC1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile
SMILESCc1nc2ccc(CC3(C#N)CC3)cc2s1
InChIInChI=1S/C13H12N2S/c1-9-15-11-3-2-10(6-12(11)16-9)7-13(8-14)4-5-13/h2-3,6H,4-5,7H2,1H3
InChIKeyWQOXTYYWZBIDNA-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.45
Rot. Bonds2

About 1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile

1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile (PubChem CID 116999861) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile
PubChem CID116999861
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile
SMILESCc1nc2ccc(CC3(C#N)CC3)cc2s1
InChIInChI=1S/C13H12N2S/c1-9-15-11-3-2-10(6-12(11)16-9)7-13(8-14)4-5-13/h2-3,6H,4-5,7H2,1H3
InChIKeyWQOXTYYWZBIDNA-UHFFFAOYSA-N
XLogP3.45
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)methyl]butanenitrile
CID 116999885
1-(2-methyl-1,3-benzothiazol-6-yl)cyclobutane-1-carbonitrile
CID 116993998
1-[(3-methylquinolin-6-yl)methyl]cyclobutane-1-carbonitrile
CID 116997480
3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol
CID 116999846
1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
CID 82609939
3-(2-methyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45097023
(2-methyl-1,3-benzothiazol-6-yl) thiocyanate
CID 15147661
ethane;4-[(2-methyl-1,3-benzothiazol-6-yl)methyl]morpholine
CID 145100782
N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine
CID 116999819
2-methyl-6-(pyrazolidin-1-ylmethyl)-1,3-benzothiazole
CID 170326044
2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
CID 84795648
2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117376812

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile (CID 116999861) is 1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile is Cc1nc2ccc(CC3(C#N)CC3)cc2s1.
What is the InChIKey of 1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile?
The InChIKey is WQOXTYYWZBIDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-9-15-11-3-2-10(6-12(11)16-9)7-13(8-14)4-5-13/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile?
1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile has a molecular weight of 228.32 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116999861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).