2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine

C13H20N2S2 — CID 19850946

IUPAC2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine
SMILESCC(C)c1nc2c(C(C)C)cccc2s1.NS
InChIInChI=1S/C13H17NS.H3NS/c1-8(2)10-6-5-7-11-12(10)14-13(15-11)9(3)4;1-2/h5-9H,1-4H3;2H,1H2
InChIKeyOCJXWJSPQKTOFM-UHFFFAOYSA-N
MW268.45 g/mol
LogP4.33
Rot. Bonds2

About 2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine

2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine (PubChem CID 19850946) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine.

Molecular Properties

Compound Name2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine
PubChem CID19850946
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine
SMILESCC(C)c1nc2c(C(C)C)cccc2s1.NS
InChIInChI=1S/C13H17NS.H3NS/c1-8(2)10-6-5-7-11-12(10)14-13(15-11)9(3)4;1-2/h5-9H,1-4H3;2H,1H2
InChIKeyOCJXWJSPQKTOFM-UHFFFAOYSA-N
XLogP4.33
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.33
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

2-propan-2-yl-1,3-benzothiazol-4-amine
CID 83818222
4-propan-2-yl-1,3-benzothiazole-2-carbaldehyde
CID 84620576
3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine
CID 82190183
N'-(4-propan-2-yl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 82191542
2-propan-2-yl-4-pyrrolidin-1-yl-1,3-benzothiazole
CID 170688104
2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile
CID 84784894
2-(1-chloroethyl)-4-methyl-1,3-benzothiazole
CID 79022387
2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid
CID 23179996
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 82191887
2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid
CID 82190178
2-amino-1-(2-propan-2-yl-1,3-benzothiazol-7-yl)ethanol
CID 83897316
N-cyclohexyl-4-propan-2-yl-1,3-benzothiazol-2-amine
CID 82549483

Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine?
The IUPAC name of 2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine (CID 19850946) is 2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine.
What is the SMILES notation for 2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine?
The canonical SMILES for 2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine is CC(C)c1nc2c(C(C)C)cccc2s1.NS.
What is the InChIKey of 2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine?
The InChIKey is OCJXWJSPQKTOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS.H3NS/c1-8(2)10-6-5-7-11-12(10)14-13(15-11)9(3)4;1-2/h5-9H,1-4H3;2H,1H2.
What are the key properties of 2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine?
2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine has a molecular weight of 268.45 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine is sourced from PubChem (CID 19850946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).