N-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine

C15H14N2S — CID 62815165

IUPACN-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine
SMILESCc1ccc(CNc2snc3ccccc23)cc1
InChIInChI=1S/C15H14N2S/c1-11-6-8-12(9-7-11)10-16-15-13-4-2-3-5-14(13)17-18-15/h2-9,16H,10H2,1H3
InChIKeyAGBSUKFVORDRRU-UHFFFAOYSA-N
MW254.36 g/mol
LogP4.22
Rot. Bonds3

About N-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine

N-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine (PubChem CID 62815165) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine
PubChem CID62815165
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC NameN-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine
SMILESCc1ccc(CNc2snc3ccccc23)cc1
InChIInChI=1S/C15H14N2S/c1-11-6-8-12(9-7-11)10-16-15-13-4-2-3-5-14(13)17-18-15/h2-9,16H,10H2,1H3
InChIKeyAGBSUKFVORDRRU-UHFFFAOYSA-N
XLogP4.22
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine (CID 62815165) is N-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine is Cc1ccc(CNc2snc3ccccc23)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine?
The InChIKey is AGBSUKFVORDRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-11-6-8-12(9-7-11)10-16-15-13-4-2-3-5-14(13)17-18-15/h2-9,16H,10H2,1H3.
What are the key properties of N-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine?
N-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine has a molecular weight of 254.36 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2,1-benzothiazol-3-amine is sourced from PubChem (CID 62815165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).