5-(dimethylamino)-3H-1,3-benzothiazole-2-thione

C9H10N2S2 — CID 753445

IUPAC5-(dimethylamino)-3H-1,3-benzothiazole-2-thione
SMILESCN(C)c1ccc2sc(=S)[nH]c2c1
InChIInChI=1S/C9H10N2S2/c1-11(2)6-3-4-8-7(5-6)10-9(12)13-8/h3-5H,1-2H3,(H,10,12)
InChIKeyMRNIVPAGSZPGDS-UHFFFAOYSA-N
MW210.33 g/mol
LogP3.02
Rot. Bonds1

About 5-(dimethylamino)-3H-1,3-benzothiazole-2-thione

5-(dimethylamino)-3H-1,3-benzothiazole-2-thione (PubChem CID 753445) has the molecular formula C9H10N2S2 and a molecular weight of 210.33 g/mol. Its IUPAC name is 5-(dimethylamino)-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name5-(dimethylamino)-3H-1,3-benzothiazole-2-thione
PubChem CID753445
Molecular FormulaC9H10N2S2
Molecular Weight210.33 g/mol
Exact Mass210.03
IUPAC Name5-(dimethylamino)-3H-1,3-benzothiazole-2-thione
SMILESCN(C)c1ccc2sc(=S)[nH]c2c1
InChIInChI=1S/C9H10N2S2/c1-11(2)6-3-4-8-7(5-6)10-9(12)13-8/h3-5H,1-2H3,(H,10,12)
InChIKeyMRNIVPAGSZPGDS-UHFFFAOYSA-N
XLogP3.02
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(dimethylamino)-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 5-(dimethylamino)-3H-1,3-benzothiazole-2-thione (CID 753445) is 5-(dimethylamino)-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 5-(dimethylamino)-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 5-(dimethylamino)-3H-1,3-benzothiazole-2-thione is CN(C)c1ccc2sc(=S)[nH]c2c1.
What is the InChIKey of 5-(dimethylamino)-3H-1,3-benzothiazole-2-thione?
The InChIKey is MRNIVPAGSZPGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S2/c1-11(2)6-3-4-8-7(5-6)10-9(12)13-8/h3-5H,1-2H3,(H,10,12).
What are the key properties of 5-(dimethylamino)-3H-1,3-benzothiazole-2-thione?
5-(dimethylamino)-3H-1,3-benzothiazole-2-thione has a molecular weight of 210.33 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 753445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).