3H-1,3-benzothiazole-2-thione;hexan-1-amine

C13H20N2S2 — CID 160864917

IUPAC3H-1,3-benzothiazole-2-thione;hexan-1-amine
SMILESCCCCCCN.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C6H15N/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-3-4-5-6-7/h1-4H,(H,8,9);2-7H2,1H3
InChIKeySKZDCEBGIKCGLG-UHFFFAOYSA-N
MW268.45 g/mol
LogP4.48
Rot. Bonds4

About 3H-1,3-benzothiazole-2-thione;hexan-1-amine

3H-1,3-benzothiazole-2-thione;hexan-1-amine (PubChem CID 160864917) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;hexan-1-amine.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;hexan-1-amine
PubChem CID160864917
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name3H-1,3-benzothiazole-2-thione;hexan-1-amine
SMILESCCCCCCN.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C6H15N/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-3-4-5-6-7/h1-4H,(H,8,9);2-7H2,1H3
InChIKeySKZDCEBGIKCGLG-UHFFFAOYSA-N
XLogP4.48
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;hexan-1-amine?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;hexan-1-amine (CID 160864917) is 3H-1,3-benzothiazole-2-thione;hexan-1-amine.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;hexan-1-amine?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;hexan-1-amine is CCCCCCN.S=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;hexan-1-amine?
The InChIKey is SKZDCEBGIKCGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C6H15N/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-3-4-5-6-7/h1-4H,(H,8,9);2-7H2,1H3.
What are the key properties of 3H-1,3-benzothiazole-2-thione;hexan-1-amine?
3H-1,3-benzothiazole-2-thione;hexan-1-amine has a molecular weight of 268.45 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;hexan-1-amine is sourced from PubChem (CID 160864917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).