5-[4-(dimethylamino)phenyl]dithiole-3-thione

C11H11NS3 — CID 125493991

IUPAC5-[4-(dimethylamino)phenyl]dithiole-3-thione
SMILESCN(C)c1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C11H11NS3/c1-12(2)9-5-3-8(4-6-9)10-7-11(13)15-14-10/h3-7H,1-2H3
InChIKeyRQBOFCJMNHTBAD-UHFFFAOYSA-N
MW253.42 g/mol
LogP4.27
Rot. Bonds2

About 5-[4-(dimethylamino)phenyl]dithiole-3-thione

5-[4-(dimethylamino)phenyl]dithiole-3-thione (PubChem CID 125493991) has the molecular formula C11H11NS3 and a molecular weight of 253.42 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]dithiole-3-thione.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]dithiole-3-thione
PubChem CID125493991
Molecular FormulaC11H11NS3
Molecular Weight253.42 g/mol
Exact Mass253.01
IUPAC Name5-[4-(dimethylamino)phenyl]dithiole-3-thione
SMILESCN(C)c1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C11H11NS3/c1-12(2)9-5-3-8(4-6-9)10-7-11(13)15-14-10/h3-7H,1-2H3
InChIKeyRQBOFCJMNHTBAD-UHFFFAOYSA-N
XLogP4.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]dithiole-3-thione?
The IUPAC name of 5-[4-(dimethylamino)phenyl]dithiole-3-thione (CID 125493991) is 5-[4-(dimethylamino)phenyl]dithiole-3-thione.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]dithiole-3-thione?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]dithiole-3-thione is CN(C)c1ccc(-c2cc(=S)ss2)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]dithiole-3-thione?
The InChIKey is RQBOFCJMNHTBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS3/c1-12(2)9-5-3-8(4-6-9)10-7-11(13)15-14-10/h3-7H,1-2H3.
What are the key properties of 5-[4-(dimethylamino)phenyl]dithiole-3-thione?
5-[4-(dimethylamino)phenyl]dithiole-3-thione has a molecular weight of 253.42 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]dithiole-3-thione is sourced from PubChem (CID 125493991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).