2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline

C15H20N2OS2 — CID 81186718

IUPAC2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline
SMILESCc1cccc(S(=O)Cc2nc(C(C)(C)C)cs2)c1N
InChIInChI=1S/C15H20N2OS2/c1-10-6-5-7-11(14(10)16)20(18)9-13-17-12(8-19-13)15(2,3)4/h5-8H,9,16H2,1-4H3
InChIKeyUKEBMFCMPPRVSB-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.64
Rot. Bonds3

About 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline

2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline (PubChem CID 81186718) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline
PubChem CID81186718
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline
SMILESCc1cccc(S(=O)Cc2nc(C(C)(C)C)cs2)c1N
InChIInChI=1S/C15H20N2OS2/c1-10-6-5-7-11(14(10)16)20(18)9-13-17-12(8-19-13)15(2,3)4/h5-8H,9,16H2,1-4H3
InChIKeyUKEBMFCMPPRVSB-UHFFFAOYSA-N
XLogP3.64
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.64
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-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline?
The IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline (CID 81186718) is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline.
What is the SMILES notation for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline?
The canonical SMILES for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline is Cc1cccc(S(=O)Cc2nc(C(C)(C)C)cs2)c1N.
What is the InChIKey of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline?
The InChIKey is UKEBMFCMPPRVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS2/c1-10-6-5-7-11(14(10)16)20(18)9-13-17-12(8-19-13)15(2,3)4/h5-8H,9,16H2,1-4H3.
What are the key properties of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline?
2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline has a molecular weight of 308.47 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]-6-methylaniline is sourced from PubChem (CID 81186718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).