4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine

C17H22N2S — CID 61330106

IUPAC4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine
SMILESCc1cc(C)c(C(N)c2nc3c(s2)CCCC3)c(C)c1
InChIInChI=1S/C17H22N2S/c1-10-8-11(2)15(12(3)9-10)16(18)17-19-13-6-4-5-7-14(13)20-17/h8-9,16H,4-7,18H2,1-3H3
InChIKeyYBJOUBOBBDKMAZ-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.00
Rot. Bonds2

About 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine

4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine (PubChem CID 61330106) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine
PubChem CID61330106
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine
SMILESCc1cc(C)c(C(N)c2nc3c(s2)CCCC3)c(C)c1
InChIInChI=1S/C17H22N2S/c1-10-8-11(2)15(12(3)9-10)16(18)17-19-13-6-4-5-7-14(13)20-17/h8-9,16H,4-7,18H2,1-3H3
InChIKeyYBJOUBOBBDKMAZ-UHFFFAOYSA-N
XLogP4.00
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine?
The IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine (CID 61330106) is 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine?
The canonical SMILES for 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine is Cc1cc(C)c(C(N)c2nc3c(s2)CCCC3)c(C)c1.
What is the InChIKey of 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine?
The InChIKey is YBJOUBOBBDKMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-10-8-11(2)15(12(3)9-10)16(18)17-19-13-6-4-5-7-14(13)20-17/h8-9,16H,4-7,18H2,1-3H3.
What are the key properties of 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine?
4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine has a molecular weight of 286.44 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl-(2,4,6-trimethylphenyl)methanamine is sourced from PubChem (CID 61330106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).