4-methylaniline;N-methylthian-4-amine

C13H22N2S — CID 70160608

IUPAC4-methylaniline;N-methylthian-4-amine
SMILESCNC1CCSCC1.Cc1ccc(N)cc1
InChIInChI=1S/C7H9N.C6H13NS/c1-6-2-4-7(8)5-3-6;1-7-6-2-4-8-5-3-6/h2-5H,8H2,1H3;6-7H,2-5H2,1H3
InChIKeyBTSPHRXFVSXVIY-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.68
Rot. Bonds1

About 4-methylaniline;N-methylthian-4-amine

4-methylaniline;N-methylthian-4-amine (PubChem CID 70160608) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 4-methylaniline;N-methylthian-4-amine.

Molecular Properties

Compound Name4-methylaniline;N-methylthian-4-amine
PubChem CID70160608
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name4-methylaniline;N-methylthian-4-amine
SMILESCNC1CCSCC1.Cc1ccc(N)cc1
InChIInChI=1S/C7H9N.C6H13NS/c1-6-2-4-7(8)5-3-6;1-7-6-2-4-8-5-3-6/h2-5H,8H2,1H3;6-7H,2-5H2,1H3
InChIKeyBTSPHRXFVSXVIY-UHFFFAOYSA-N
XLogP2.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylaniline;N-methylthian-4-amine?
The IUPAC name of 4-methylaniline;N-methylthian-4-amine (CID 70160608) is 4-methylaniline;N-methylthian-4-amine.
What is the SMILES notation for 4-methylaniline;N-methylthian-4-amine?
The canonical SMILES for 4-methylaniline;N-methylthian-4-amine is CNC1CCSCC1.Cc1ccc(N)cc1.
What is the InChIKey of 4-methylaniline;N-methylthian-4-amine?
The InChIKey is BTSPHRXFVSXVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C6H13NS/c1-6-2-4-7(8)5-3-6;1-7-6-2-4-8-5-3-6/h2-5H,8H2,1H3;6-7H,2-5H2,1H3.
What are the key properties of 4-methylaniline;N-methylthian-4-amine?
4-methylaniline;N-methylthian-4-amine has a molecular weight of 238.40 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylaniline;N-methylthian-4-amine is sourced from PubChem (CID 70160608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).