4-methylsulfanyl-1,2-benzothiazol-7-amine

C8H8N2S2 — CID 83637490

IUPAC4-methylsulfanyl-1,2-benzothiazol-7-amine
SMILESCSc1ccc(N)c2sncc12
InChIInChI=1S/C8H8N2S2/c1-11-7-3-2-6(9)8-5(7)4-10-12-8/h2-4H,9H2,1H3
InChIKeyVYWWYECUFUPUNE-UHFFFAOYSA-N
MW196.30 g/mol
LogP2.60
Rot. Bonds1

About 4-methylsulfanyl-1,2-benzothiazol-7-amine

4-methylsulfanyl-1,2-benzothiazol-7-amine (PubChem CID 83637490) has the molecular formula C8H8N2S2 and a molecular weight of 196.30 g/mol. Its IUPAC name is 4-methylsulfanyl-1,2-benzothiazol-7-amine.

Molecular Properties

Compound Name4-methylsulfanyl-1,2-benzothiazol-7-amine
PubChem CID83637490
Molecular FormulaC8H8N2S2
Molecular Weight196.30 g/mol
Exact Mass196.01
IUPAC Name4-methylsulfanyl-1,2-benzothiazol-7-amine
SMILESCSc1ccc(N)c2sncc12
InChIInChI=1S/C8H8N2S2/c1-11-7-3-2-6(9)8-5(7)4-10-12-8/h2-4H,9H2,1H3
InChIKeyVYWWYECUFUPUNE-UHFFFAOYSA-N
XLogP2.60
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1,2-benzothiazol-7-amine?
The IUPAC name of 4-methylsulfanyl-1,2-benzothiazol-7-amine (CID 83637490) is 4-methylsulfanyl-1,2-benzothiazol-7-amine.
What is the SMILES notation for 4-methylsulfanyl-1,2-benzothiazol-7-amine?
The canonical SMILES for 4-methylsulfanyl-1,2-benzothiazol-7-amine is CSc1ccc(N)c2sncc12.
What is the InChIKey of 4-methylsulfanyl-1,2-benzothiazol-7-amine?
The InChIKey is VYWWYECUFUPUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S2/c1-11-7-3-2-6(9)8-5(7)4-10-12-8/h2-4H,9H2,1H3.
What are the key properties of 4-methylsulfanyl-1,2-benzothiazol-7-amine?
4-methylsulfanyl-1,2-benzothiazol-7-amine has a molecular weight of 196.30 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1,2-benzothiazol-7-amine is sourced from PubChem (CID 83637490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).