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

C8H8N2S2 — CID 142933865

IUPAC5-amino-2-methyl-1,3-benzothiazole-6-thiol
SMILESCc1nc2cc(N)c(S)cc2s1
InChIInChI=1S/C8H8N2S2/c1-4-10-6-2-5(9)7(11)3-8(6)12-4/h2-3,11H,9H2,1H3
InChIKeyDDEMYGYJBIGXJW-UHFFFAOYSA-N
MW196.30 g/mol
LogP2.48
Rot. Bonds

About 5-amino-2-methyl-1,3-benzothiazole-6-thiol

5-amino-2-methyl-1,3-benzothiazole-6-thiol (PubChem CID 142933865) has the molecular formula C8H8N2S2 and a molecular weight of 196.30 g/mol. Its IUPAC name is 5-amino-2-methyl-1,3-benzothiazole-6-thiol.

Molecular Properties

Compound Name5-amino-2-methyl-1,3-benzothiazole-6-thiol
PubChem CID142933865
Molecular FormulaC8H8N2S2
Molecular Weight196.30 g/mol
Exact Mass196.01
IUPAC Name5-amino-2-methyl-1,3-benzothiazole-6-thiol
SMILESCc1nc2cc(N)c(S)cc2s1
InChIInChI=1S/C8H8N2S2/c1-4-10-6-2-5(9)7(11)3-8(6)12-4/h2-3,11H,9H2,1H3
InChIKeyDDEMYGYJBIGXJW-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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Related Compounds

2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
2,6-dimethyl-1,3-benzothiazol-5-amine
CID 46912036
2-methyl-6-phenyl-1,3-benzothiazol-5-amine
CID 58470111
2-methyl-5-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-amine
CID 43382954
2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine
CID 43587843
2-(2-methyl-1,3-benzothiazol-5-yl)guanidine
CID 18697929
2,6-dimethyl-1,3-benzothiazol-5-ol
CID 126677405
4-(2-methyl-1,3-benzothiazol-5-yl)aniline
CID 59283005
6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazole
CID 22892825
5,6-dimethoxy-2-methyl-1,3-benzothiazole;hydrate
CID 51056765
4-(6-amino-5-sulfanyl-1,3-benzothiazol-2-yl)benzoic acid
CID 59831052
2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine
CID 43450525

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-1,3-benzothiazole-6-thiol?
The IUPAC name of 5-amino-2-methyl-1,3-benzothiazole-6-thiol (CID 142933865) is 5-amino-2-methyl-1,3-benzothiazole-6-thiol.
What is the SMILES notation for 5-amino-2-methyl-1,3-benzothiazole-6-thiol?
The canonical SMILES for 5-amino-2-methyl-1,3-benzothiazole-6-thiol is Cc1nc2cc(N)c(S)cc2s1.
What is the InChIKey of 5-amino-2-methyl-1,3-benzothiazole-6-thiol?
The InChIKey is DDEMYGYJBIGXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S2/c1-4-10-6-2-5(9)7(11)3-8(6)12-4/h2-3,11H,9H2,1H3.
What are the key properties of 5-amino-2-methyl-1,3-benzothiazole-6-thiol?
5-amino-2-methyl-1,3-benzothiazole-6-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 5-amino-2-methyl-1,3-benzothiazole-6-thiol is sourced from PubChem (CID 142933865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).