3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene

C17H20N2S — CID 158429359

IUPAC3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene
SMILESCc1ccc(N)cc1C.Cc1ccc(N=C=S)cc1C
InChIInChI=1S/C9H9NS.C8H11N/c1-7-3-4-9(10-6-11)5-8(7)2;1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3;3-5H,9H2,1-2H3
InChIKeyHBLUACZGWYEIIJ-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.92
Rot. Bonds1

About 3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene

3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene (PubChem CID 158429359) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene.

Molecular Properties

Compound Name3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene
PubChem CID158429359
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene
SMILESCc1ccc(N)cc1C.Cc1ccc(N=C=S)cc1C
InChIInChI=1S/C9H9NS.C8H11N/c1-7-3-4-9(10-6-11)5-8(7)2;1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3;3-5H,9H2,1-2H3
InChIKeyHBLUACZGWYEIIJ-UHFFFAOYSA-N
XLogP4.92
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene?
The IUPAC name of 3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene (CID 158429359) is 3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene.
What is the SMILES notation for 3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene?
The canonical SMILES for 3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene is Cc1ccc(N)cc1C.Cc1ccc(N=C=S)cc1C.
What is the InChIKey of 3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene?
The InChIKey is HBLUACZGWYEIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS.C8H11N/c1-7-3-4-9(10-6-11)5-8(7)2;1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3;3-5H,9H2,1-2H3.
What are the key properties of 3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene?
3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene has a molecular weight of 284.43 g/mol, XLogP of 4.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylaniline;4-isothiocyanato-1,2-dimethylbenzene is sourced from PubChem (CID 158429359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).