2-methyldibenzothiophene-1,4-diamine

C13H12N2S — CID 68825684

IUPAC2-methyldibenzothiophene-1,4-diamine
SMILESCc1cc(N)c2sc3ccccc3c2c1N
InChIInChI=1S/C13H12N2S/c1-7-6-9(14)13-11(12(7)15)8-4-2-3-5-10(8)16-13/h2-6H,14-15H2,1H3
InChIKeyUHFNQYXHQPJGDI-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.53
Rot. Bonds

About 2-methyldibenzothiophene-1,4-diamine

2-methyldibenzothiophene-1,4-diamine (PubChem CID 68825684) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-methyldibenzothiophene-1,4-diamine.

Molecular Properties

Compound Name2-methyldibenzothiophene-1,4-diamine
PubChem CID68825684
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name2-methyldibenzothiophene-1,4-diamine
SMILESCc1cc(N)c2sc3ccccc3c2c1N
InChIInChI=1S/C13H12N2S/c1-7-6-9(14)13-11(12(7)15)8-4-2-3-5-10(8)16-13/h2-6H,14-15H2,1H3
InChIKeyUHFNQYXHQPJGDI-UHFFFAOYSA-N
XLogP3.53
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyldibenzothiophene-1,4-diamine
CID 68823377
1-methyldibenzothiophene
CID 23839
4-bromo-1-methyldibenzothiophene
CID 123624432
4-methyldibenzothiophene-1,3-diol
CID 170237244
2,3,4-trimethyldibenzothiophene
CID 15818020
6-(chloromethyl)-1-methylnaphtho[1,2-b][1]benzothiole
CID 13248498
4-aminothioxanthen-9-one
CID 14929523
2-amino-1-methylthioxanthen-9-one
CID 10444372
1,3,4-trichloro-2-methylthioxanthen-9-one
CID 151134507
2-iodo-4-methylthioxanthen-9-one
CID 145386741
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
2-methyl-9H-carbazole-1,4-diamine
CID 68823015

Frequently Asked Questions

What is the IUPAC name of 2-methyldibenzothiophene-1,4-diamine?
The IUPAC name of 2-methyldibenzothiophene-1,4-diamine (CID 68825684) is 2-methyldibenzothiophene-1,4-diamine.
What is the SMILES notation for 2-methyldibenzothiophene-1,4-diamine?
The canonical SMILES for 2-methyldibenzothiophene-1,4-diamine is Cc1cc(N)c2sc3ccccc3c2c1N.
What is the InChIKey of 2-methyldibenzothiophene-1,4-diamine?
The InChIKey is UHFNQYXHQPJGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-7-6-9(14)13-11(12(7)15)8-4-2-3-5-10(8)16-13/h2-6H,14-15H2,1H3.
What are the key properties of 2-methyldibenzothiophene-1,4-diamine?
2-methyldibenzothiophene-1,4-diamine has a molecular weight of 228.32 g/mol, XLogP of 3.53, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldibenzothiophene-1,4-diamine is sourced from PubChem (CID 68825684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).