3-methyl-4-(3-methylthiophen-2-yl)aniline

C12H13NS — CID 78973947

IUPAC3-methyl-4-(3-methylthiophen-2-yl)aniline
SMILESCc1cc(N)ccc1-c1sccc1C
InChIInChI=1S/C12H13NS/c1-8-5-6-14-12(8)11-4-3-10(13)7-9(11)2/h3-7H,13H2,1-2H3
InChIKeyHUIPDEDVTMVIDM-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.61
Rot. Bonds1

About 3-methyl-4-(3-methylthiophen-2-yl)aniline

3-methyl-4-(3-methylthiophen-2-yl)aniline (PubChem CID 78973947) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-methyl-4-(3-methylthiophen-2-yl)aniline.

Molecular Properties

Compound Name3-methyl-4-(3-methylthiophen-2-yl)aniline
PubChem CID78973947
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name3-methyl-4-(3-methylthiophen-2-yl)aniline
SMILESCc1cc(N)ccc1-c1sccc1C
InChIInChI=1S/C12H13NS/c1-8-5-6-14-12(8)11-4-3-10(13)7-9(11)2/h3-7H,13H2,1-2H3
InChIKeyHUIPDEDVTMVIDM-UHFFFAOYSA-N
XLogP3.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylthiophen-2-yl)aniline?
The IUPAC name of 3-methyl-4-(3-methylthiophen-2-yl)aniline (CID 78973947) is 3-methyl-4-(3-methylthiophen-2-yl)aniline.
What is the SMILES notation for 3-methyl-4-(3-methylthiophen-2-yl)aniline?
The canonical SMILES for 3-methyl-4-(3-methylthiophen-2-yl)aniline is Cc1cc(N)ccc1-c1sccc1C.
What is the InChIKey of 3-methyl-4-(3-methylthiophen-2-yl)aniline?
The InChIKey is HUIPDEDVTMVIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-8-5-6-14-12(8)11-4-3-10(13)7-9(11)2/h3-7H,13H2,1-2H3.
What are the key properties of 3-methyl-4-(3-methylthiophen-2-yl)aniline?
3-methyl-4-(3-methylthiophen-2-yl)aniline has a molecular weight of 203.31 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylthiophen-2-yl)aniline is sourced from PubChem (CID 78973947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).