N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C14H16N2S — CID 787713

IUPACN-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCc1ccccc1Nc1nc2c(s1)CCCC2
InChIInChI=1S/C14H16N2S/c1-10-6-2-3-7-11(10)15-14-16-12-8-4-5-9-13(12)17-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,16)
InChIKeyZHAXPQPBLDCJJW-UHFFFAOYSA-N
MW244.36 g/mol
LogP4.07
Rot. Bonds2

About N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 787713) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID787713
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC NameN-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCc1ccccc1Nc1nc2c(s1)CCCC2
InChIInChI=1S/C14H16N2S/c1-10-6-2-3-7-11(10)15-14-16-12-8-4-5-9-13(12)17-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,16)
InChIKeyZHAXPQPBLDCJJW-UHFFFAOYSA-N
XLogP4.07
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 787713) is N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Cc1ccccc1Nc1nc2c(s1)CCCC2.
What is the InChIKey of N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is ZHAXPQPBLDCJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-10-6-2-3-7-11(10)15-14-16-12-8-4-5-9-13(12)17-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,15,16).
What are the key properties of N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 244.36 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 787713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).