3-(1,3-benzothiazol-2-ylamino)propane-1-thiol

C10H12N2S2 — CID 101455251

IUPAC3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
SMILESSCCCNc1nc2ccccc2s1
InChIInChI=1S/C10H12N2S2/c13-7-3-6-11-10-12-8-4-1-2-5-9(8)14-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)
InChIKeyASQWLOBNTOKKMU-UHFFFAOYSA-N
MW224.35 g/mol
LogP3.03
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylamino)propane-1-thiol

3-(1,3-benzothiazol-2-ylamino)propane-1-thiol (PubChem CID 101455251) has the molecular formula C10H12N2S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylamino)propane-1-thiol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
PubChem CID101455251
Molecular FormulaC10H12N2S2
Molecular Weight224.35 g/mol
Exact Mass224.04
IUPAC Name3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
SMILESSCCCNc1nc2ccccc2s1
InChIInChI=1S/C10H12N2S2/c13-7-3-6-11-10-12-8-4-1-2-5-9(8)14-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)
InChIKeyASQWLOBNTOKKMU-UHFFFAOYSA-N
XLogP3.03
TPSA24.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine
CID 47370704
N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 103603190
N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 60666991
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
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-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine
CID 79098958
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 3-(1,3-benzothiazol-2-ylamino)propane-1-thiol?
The IUPAC name of 3-(1,3-benzothiazol-2-ylamino)propane-1-thiol (CID 101455251) is 3-(1,3-benzothiazol-2-ylamino)propane-1-thiol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylamino)propane-1-thiol?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylamino)propane-1-thiol is SCCCNc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylamino)propane-1-thiol?
The InChIKey is ASQWLOBNTOKKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S2/c13-7-3-6-11-10-12-8-4-1-2-5-9(8)14-10/h1-2,4-5,13H,3,6-7H2,(H,11,12).
What are the key properties of 3-(1,3-benzothiazol-2-ylamino)propane-1-thiol?
3-(1,3-benzothiazol-2-ylamino)propane-1-thiol has a molecular weight of 224.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylamino)propane-1-thiol is sourced from PubChem (CID 101455251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).