6-amino-2-methyl-1,3-benzothiazole-7-thiol

C8H8N2S2 — CID 45077563

IUPAC6-amino-2-methyl-1,3-benzothiazole-7-thiol
SMILESCc1nc2ccc(N)c(S)c2s1
InChIInChI=1S/C8H8N2S2/c1-4-10-6-3-2-5(9)7(11)8(6)12-4/h2-3,11H,9H2,1H3
InChIKeyAZJWIPBWWWAKJO-UHFFFAOYSA-N
MW196.30 g/mol
LogP2.48
Rot. Bonds

About 6-amino-2-methyl-1,3-benzothiazole-7-thiol

6-amino-2-methyl-1,3-benzothiazole-7-thiol (PubChem CID 45077563) has the molecular formula C8H8N2S2 and a molecular weight of 196.30 g/mol. Its IUPAC name is 6-amino-2-methyl-1,3-benzothiazole-7-thiol.

Molecular Properties

Compound Name6-amino-2-methyl-1,3-benzothiazole-7-thiol
PubChem CID45077563
Molecular FormulaC8H8N2S2
Molecular Weight196.30 g/mol
Exact Mass196.01
IUPAC Name6-amino-2-methyl-1,3-benzothiazole-7-thiol
SMILESCc1nc2ccc(N)c(S)c2s1
InChIInChI=1S/C8H8N2S2/c1-4-10-6-3-2-5(9)7(11)8(6)12-4/h2-3,11H,9H2,1H3
InChIKeyAZJWIPBWWWAKJO-UHFFFAOYSA-N
XLogP2.48
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methyl-1,3-benzothiazole-7-thiol?
The IUPAC name of 6-amino-2-methyl-1,3-benzothiazole-7-thiol (CID 45077563) is 6-amino-2-methyl-1,3-benzothiazole-7-thiol.
What is the SMILES notation for 6-amino-2-methyl-1,3-benzothiazole-7-thiol?
The canonical SMILES for 6-amino-2-methyl-1,3-benzothiazole-7-thiol is Cc1nc2ccc(N)c(S)c2s1.
What is the InChIKey of 6-amino-2-methyl-1,3-benzothiazole-7-thiol?
The InChIKey is AZJWIPBWWWAKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S2/c1-4-10-6-3-2-5(9)7(11)8(6)12-4/h2-3,11H,9H2,1H3.
What are the key properties of 6-amino-2-methyl-1,3-benzothiazole-7-thiol?
6-amino-2-methyl-1,3-benzothiazole-7-thiol has a molecular weight of 196.30 g/mol, XLogP of 2.48, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-1,3-benzothiazole-7-thiol is sourced from PubChem (CID 45077563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).