3-propyl-2H-1,3-benzothiazole-2-thiol

C10H13NS2 — CID 152670089

IUPAC3-propyl-2H-1,3-benzothiazole-2-thiol
SMILESCCCN1c2ccccc2SC1S
InChIInChI=1S/C10H13NS2/c1-2-7-11-8-5-3-4-6-9(8)13-10(11)12/h3-6,10,12H,2,7H2,1H3
InChIKeyZLIQMEFZDGCBIV-UHFFFAOYSA-N
MW211.35 g/mol
LogP3.22
Rot. Bonds2

About 3-propyl-2H-1,3-benzothiazole-2-thiol

3-propyl-2H-1,3-benzothiazole-2-thiol (PubChem CID 152670089) has the molecular formula C10H13NS2 and a molecular weight of 211.35 g/mol. Its IUPAC name is 3-propyl-2H-1,3-benzothiazole-2-thiol.

Molecular Properties

Compound Name3-propyl-2H-1,3-benzothiazole-2-thiol
PubChem CID152670089
Molecular FormulaC10H13NS2
Molecular Weight211.35 g/mol
Exact Mass211.05
IUPAC Name3-propyl-2H-1,3-benzothiazole-2-thiol
SMILESCCCN1c2ccccc2SC1S
InChIInChI=1S/C10H13NS2/c1-2-7-11-8-5-3-4-6-9(8)13-10(11)12/h3-6,10,12H,2,7H2,1H3
InChIKeyZLIQMEFZDGCBIV-UHFFFAOYSA-N
XLogP3.22
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-2H-1,3-benzothiazole-2-thiol
CID 54483251
3-tert-butyl-2H-1,3-benzothiazole-2-thiol
CID 21260774
3-butyl-2-phenyl-2H-1,3-benzothiazole
CID 162687849
S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine
CID 155319447
3-[(4-phenyltriazol-1-yl)methyl]-2H-1,3-benzothiazole-2-thiol
CID 141219897
2,3-dimethyl-1-propyl-2,3-dihydroindole
CID 161026697
3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole
CID 173287101
4-ethyl-2,3-diphenyl-2,3-dihydro-1,4-benzothiazine
CID 134916127
methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate
CID 139620868
3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide
CID 172789323
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid
CID 174552873

Frequently Asked Questions

What is the IUPAC name of 3-propyl-2H-1,3-benzothiazole-2-thiol?
The IUPAC name of 3-propyl-2H-1,3-benzothiazole-2-thiol (CID 152670089) is 3-propyl-2H-1,3-benzothiazole-2-thiol.
What is the SMILES notation for 3-propyl-2H-1,3-benzothiazole-2-thiol?
The canonical SMILES for 3-propyl-2H-1,3-benzothiazole-2-thiol is CCCN1c2ccccc2SC1S.
What is the InChIKey of 3-propyl-2H-1,3-benzothiazole-2-thiol?
The InChIKey is ZLIQMEFZDGCBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS2/c1-2-7-11-8-5-3-4-6-9(8)13-10(11)12/h3-6,10,12H,2,7H2,1H3.
What are the key properties of 3-propyl-2H-1,3-benzothiazole-2-thiol?
3-propyl-2H-1,3-benzothiazole-2-thiol has a molecular weight of 211.35 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2H-1,3-benzothiazole-2-thiol is sourced from PubChem (CID 152670089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).