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

C15H18N2S — CID 685080

IUPACN-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCc1ccc(Nc2nc3c(s2)CCCC3)cc1C
InChIInChI=1S/C15H18N2S/c1-10-7-8-12(9-11(10)2)16-15-17-13-5-3-4-6-14(13)18-15/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyBTANPKDMYWHBDC-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.38
Rot. Bonds2

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

N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 685080) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID685080
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC NameN-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCc1ccc(Nc2nc3c(s2)CCCC3)cc1C
InChIInChI=1S/C15H18N2S/c1-10-7-8-12(9-11(10)2)16-15-17-13-5-3-4-6-14(13)18-15/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyBTANPKDMYWHBDC-UHFFFAOYSA-N
XLogP4.38
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 685080) is N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Cc1ccc(Nc2nc3c(s2)CCCC3)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is BTANPKDMYWHBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-10-7-8-12(9-11(10)2)16-15-17-13-5-3-4-6-14(13)18-15/h7-9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 258.39 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 685080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).