2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride

C9H11ClN2S2 — CID 44537905

IUPAC2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
SMILESCl.SCCNc1nc2ccccc2s1
InChIInChI=1S/C9H10N2S2.ClH/c12-6-5-10-9-11-7-3-1-2-4-8(7)13-9;/h1-4,12H,5-6H2,(H,10,11);1H
InChIKeyLTRASBFAHYVFGQ-UHFFFAOYSA-N
MW246.79 g/mol
LogP3.06
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride

2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride (PubChem CID 44537905) has the molecular formula C9H11ClN2S2 and a molecular weight of 246.79 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
PubChem CID44537905
Molecular FormulaC9H11ClN2S2
Molecular Weight246.79 g/mol
Exact Mass246.01
IUPAC Name2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
SMILESCl.SCCNc1nc2ccccc2s1
InChIInChI=1S/C9H10N2S2.ClH/c12-6-5-10-9-11-7-3-1-2-4-8(7)13-9;/h1-4,12H,5-6H2,(H,10,11);1H
InChIKeyLTRASBFAHYVFGQ-UHFFFAOYSA-N
XLogP3.06
TPSA24.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.79
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
CID 101455251
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine
CID 47370704
N-(2-phenylsulfanylethyl)-1,3-benzothiazol-2-amine
CID 60667157
N'-(1,3-benzothiazol-2-yl)-N-pyridin-2-ylethane-1,2-diamine
CID 37105021
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 47446323
N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 103603190
N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine
CID 79098958
N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 60666991
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-propylethane-1,2-diamine
CID 103721021
1-N-(1,3-benzothiazol-2-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 54940995

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride (CID 44537905) is 2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride is Cl.SCCNc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride?
The InChIKey is LTRASBFAHYVFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S2.ClH/c12-6-5-10-9-11-7-3-1-2-4-8(7)13-9;/h1-4,12H,5-6H2,(H,10,11);1H.
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride?
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride has a molecular weight of 246.79 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride is sourced from PubChem (CID 44537905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).