4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine

C20H26N2SSi — CID 163209348

IUPAC4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine
SMILESCc1cc(C)c(-c2cccc3sc(NC[Si](C)(C)C)nc23)c(C)c1
InChIInChI=1S/C20H26N2SSi/c1-13-10-14(2)18(15(3)11-13)16-8-7-9-17-19(16)22-20(23-17)21-12-24(4,5)6/h7-11H,12H2,1-6H3,(H,21,22)
InChIKeyCYXANOLBOVDUTP-UHFFFAOYSA-N
MW354.60 g/mol
LogP6.18
Rot. Bonds4

About 4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine

4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 163209348) has the molecular formula C20H26N2SSi and a molecular weight of 354.60 g/mol. Its IUPAC name is 4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine
PubChem CID163209348
Molecular FormulaC20H26N2SSi
Molecular Weight354.60 g/mol
Exact Mass354.16
IUPAC Name4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine
SMILESCc1cc(C)c(-c2cccc3sc(NC[Si](C)(C)C)nc23)c(C)c1
InChIInChI=1S/C20H26N2SSi/c1-13-10-14(2)18(15(3)11-13)16-8-7-9-17-19(16)22-20(23-17)21-12-24(4,5)6/h7-11H,12H2,1-6H3,(H,21,22)
InChIKeyCYXANOLBOVDUTP-UHFFFAOYSA-N
XLogP6.18
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.60
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine (CID 163209348) is 4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine is Cc1cc(C)c(-c2cccc3sc(NC[Si](C)(C)C)nc23)c(C)c1.
What is the InChIKey of 4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is CYXANOLBOVDUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2SSi/c1-13-10-14(2)18(15(3)11-13)16-8-7-9-17-19(16)22-20(23-17)21-12-24(4,5)6/h7-11H,12H2,1-6H3,(H,21,22).
What are the key properties of 4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine?
4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 354.60 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trimethylphenyl)-N-(trimethylsilylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 163209348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).