6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine

C10H12ClN2S+ — CID 52904081

IUPAC6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine
SMILESCCC[n+]1c(N)sc2cc(Cl)ccc21
InChIInChI=1S/C10H11ClN2S/c1-2-5-13-8-4-3-7(11)6-9(8)14-10(13)12/h3-4,6,12H,2,5H2,1H3/p+1
InChIKeyIIILYRLNXCTRHJ-UHFFFAOYSA-O
MW227.74 g/mol
LogP2.83
Rot. Bonds2

About 6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine

6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine (PubChem CID 52904081) has the molecular formula C10H12ClN2S+ and a molecular weight of 227.74 g/mol. Its IUPAC name is 6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine.

Molecular Properties

Compound Name6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine
PubChem CID52904081
Molecular FormulaC10H12ClN2S+
Molecular Weight227.74 g/mol
Exact Mass227.04
IUPAC Name6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine
SMILESCCC[n+]1c(N)sc2cc(Cl)ccc21
InChIInChI=1S/C10H11ClN2S/c1-2-5-13-8-4-3-7(11)6-9(8)14-10(13)12/h3-4,6,12H,2,5H2,1H3/p+1
InChIKeyIIILYRLNXCTRHJ-UHFFFAOYSA-O
XLogP2.83
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine?
The IUPAC name of 6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine (CID 52904081) is 6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine.
What is the SMILES notation for 6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine?
The canonical SMILES for 6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine is CCC[n+]1c(N)sc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine?
The InChIKey is IIILYRLNXCTRHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11ClN2S/c1-2-5-13-8-4-3-7(11)6-9(8)14-10(13)12/h3-4,6,12H,2,5H2,1H3/p+1.
What are the key properties of 6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine?
6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine has a molecular weight of 227.74 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-propyl-1,3-benzothiazol-3-ium-2-amine is sourced from PubChem (CID 52904081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).