2-(4-tert-butylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C18H24N2S — CID 62078597

IUPAC2-(4-tert-butylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(-c3ccc(C(C)(C)C)cc3)sc21
InChIInChI=1S/C18H24N2S/c1-18(2,3)13-10-8-12(9-11-13)17-20-15-7-5-6-14(19-4)16(15)21-17/h8-11,14,19H,5-7H2,1-4H3
InChIKeyNWMRKULCIJVWDA-UHFFFAOYSA-N
MW300.47 g/mol
LogP4.70
Rot. Bonds2

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

2-(4-tert-butylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 62078597) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID62078597
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC Name2-(4-tert-butylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(-c3ccc(C(C)(C)C)cc3)sc21
InChIInChI=1S/C18H24N2S/c1-18(2,3)13-10-8-12(9-11-13)17-20-15-7-5-6-14(19-4)16(15)21-17/h8-11,14,19H,5-7H2,1-4H3
InChIKeyNWMRKULCIJVWDA-UHFFFAOYSA-N
XLogP4.70
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(4-tert-butylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 62078597) is 2-(4-tert-butylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CNC1CCCc2nc(-c3ccc(C(C)(C)C)cc3)sc21.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is NWMRKULCIJVWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2S/c1-18(2,3)13-10-8-12(9-11-13)17-20-15-7-5-6-14(19-4)16(15)21-17/h8-11,14,19H,5-7H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(4-tert-butylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 300.47 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62078597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).