2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine

C12H10N2OS — CID 79802029

IUPAC2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine
SMILESCc1cscc1-c1nc2ccc(N)cc2o1
InChIInChI=1S/C12H10N2OS/c1-7-5-16-6-9(7)12-14-10-3-2-8(13)4-11(10)15-12/h2-6H,13H2,1H3
InChIKeyGLCKCXVNCHSHDA-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.45
Rot. Bonds1

About 2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine

2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine (PubChem CID 79802029) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine
PubChem CID79802029
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine
SMILESCc1cscc1-c1nc2ccc(N)cc2o1
InChIInChI=1S/C12H10N2OS/c1-7-5-16-6-9(7)12-14-10-3-2-8(13)4-11(10)15-12/h2-6H,13H2,1H3
InChIKeyGLCKCXVNCHSHDA-UHFFFAOYSA-N
XLogP3.45
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.45
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-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine (CID 79802029) is 2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine is Cc1cscc1-c1nc2ccc(N)cc2o1.
What is the InChIKey of 2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine?
The InChIKey is GLCKCXVNCHSHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c1-7-5-16-6-9(7)12-14-10-3-2-8(13)4-11(10)15-12/h2-6H,13H2,1H3.
What are the key properties of 2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine?
2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine has a molecular weight of 230.29 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylthiophen-3-yl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79802029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).