3-ethyl-1,3-benzothiazol-3-ium-2-thiol

C9H10NS2+ — CID 20589270

IUPAC3-ethyl-1,3-benzothiazol-3-ium-2-thiol
SMILESCC[n+]1c(S)sc2ccccc21
InChIInChI=1S/C9H9NS2/c1-2-10-7-5-3-4-6-8(7)12-9(10)11/h3-6H,2H2,1H3/p+1
InChIKeyHNQNFZRNOJJPFM-UHFFFAOYSA-O
MW196.32 g/mol
LogP2.50
Rot. Bonds1

About 3-ethyl-1,3-benzothiazol-3-ium-2-thiol

3-ethyl-1,3-benzothiazol-3-ium-2-thiol (PubChem CID 20589270) has the molecular formula C9H10NS2+ and a molecular weight of 196.32 g/mol. Its IUPAC name is 3-ethyl-1,3-benzothiazol-3-ium-2-thiol.

Molecular Properties

Compound Name3-ethyl-1,3-benzothiazol-3-ium-2-thiol
PubChem CID20589270
Molecular FormulaC9H10NS2+
Molecular Weight196.32 g/mol
Exact Mass196.02
IUPAC Name3-ethyl-1,3-benzothiazol-3-ium-2-thiol
SMILESCC[n+]1c(S)sc2ccccc21
InChIInChI=1S/C9H9NS2/c1-2-10-7-5-3-4-6-8(7)12-9(10)11/h3-6H,2H2,1H3/p+1
InChIKeyHNQNFZRNOJJPFM-UHFFFAOYSA-O
XLogP2.50
TPSA3.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-ethyl-1,3-benzothiazol-3-ium-2-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(Z)-2-chloroprop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 57015711
(E)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-ol chloride
CID 23192492
3-propyl-1,3-benzothiazol-3-ium-2-amine
CID 52904080
3-ethyl-2-[(E)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium
CID 793062
2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetate
CID 6944901
5-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]benzene-1,3-diol
CID 59595404
N-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline chloride
CID 45109732
(3-ethyl-1,3-benzothiazol-3-ium-2-yl)imino-triphenyl-lambda5-phosphane tetrafluoroborate
CID 12519188
3-ethyl-2-[2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 2854883
3-ethyl-2-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium
CID 765950
10-ethyl-9-methylacridin-10-ium iodide
CID 172827370
2-[(E)-[(5R)-3,5-dimethylcyclohex-2-en-1-ylidene]methyl]-3-ethyl-1,3-benzothiazol-3-ium
CID 765943

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,3-benzothiazol-3-ium-2-thiol?
The IUPAC name of 3-ethyl-1,3-benzothiazol-3-ium-2-thiol (CID 20589270) is 3-ethyl-1,3-benzothiazol-3-ium-2-thiol.
What is the SMILES notation for 3-ethyl-1,3-benzothiazol-3-ium-2-thiol?
The canonical SMILES for 3-ethyl-1,3-benzothiazol-3-ium-2-thiol is CC[n+]1c(S)sc2ccccc21.
What is the InChIKey of 3-ethyl-1,3-benzothiazol-3-ium-2-thiol?
The InChIKey is HNQNFZRNOJJPFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9NS2/c1-2-10-7-5-3-4-6-8(7)12-9(10)11/h3-6H,2H2,1H3/p+1.
What are the key properties of 3-ethyl-1,3-benzothiazol-3-ium-2-thiol?
3-ethyl-1,3-benzothiazol-3-ium-2-thiol has a molecular weight of 196.32 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,3-benzothiazol-3-ium-2-thiol is sourced from PubChem (CID 20589270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).