2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine

C17H18N2OS — CID 62549155

IUPAC2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
SMILESCc1cc(C)c(CSc2nc3cc(N)ccc3o2)c(C)c1
InChIInChI=1S/C17H18N2OS/c1-10-6-11(2)14(12(3)7-10)9-21-17-19-15-8-13(18)4-5-16(15)20-17/h4-8H,9,18H2,1-3H3
InChIKeyIKKHRECZIGQFJL-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.63
Rot. Bonds3

About 2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine

2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine (PubChem CID 62549155) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
PubChem CID62549155
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
SMILESCc1cc(C)c(CSc2nc3cc(N)ccc3o2)c(C)c1
InChIInChI=1S/C17H18N2OS/c1-10-6-11(2)14(12(3)7-10)9-21-17-19-15-8-13(18)4-5-16(15)20-17/h4-8H,9,18H2,1-3H3
InChIKeyIKKHRECZIGQFJL-UHFFFAOYSA-N
XLogP4.63
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine (CID 62549155) is 2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine is Cc1cc(C)c(CSc2nc3cc(N)ccc3o2)c(C)c1.
What is the InChIKey of 2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
The InChIKey is IKKHRECZIGQFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-10-6-11(2)14(12(3)7-10)9-21-17-19-15-8-13(18)4-5-16(15)20-17/h4-8H,9,18H2,1-3H3.
What are the key properties of 2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine?
2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine has a molecular weight of 298.41 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 62549155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).