3H-1,3-benzothiazole-2-thione;cyclohexanamine

C13H18N2S2 — CID 14299121

IUPAC3H-1,3-benzothiazole-2-thione;cyclohexanamine
SMILESNC1CCCCC1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C6H13N/c9-7-8-5-3-1-2-4-6(5)10-7;7-6-4-2-1-3-5-6/h1-4H,(H,8,9);6H,1-5,7H2
InChIKeyXTDMOBIAHSICBE-UHFFFAOYSA-N
MW266.44 g/mol
LogP4.24
Rot. Bonds

About 3H-1,3-benzothiazole-2-thione;cyclohexanamine

3H-1,3-benzothiazole-2-thione;cyclohexanamine (PubChem CID 14299121) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;cyclohexanamine.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;cyclohexanamine
PubChem CID14299121
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC Name3H-1,3-benzothiazole-2-thione;cyclohexanamine
SMILESNC1CCCCC1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C6H13N/c9-7-8-5-3-1-2-4-6(5)10-7;7-6-4-2-1-3-5-6/h1-4H,(H,8,9);6H,1-5,7H2
InChIKeyXTDMOBIAHSICBE-UHFFFAOYSA-N
XLogP4.24
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazole-2-thione;cyclohexanamine?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;cyclohexanamine (CID 14299121) is 3H-1,3-benzothiazole-2-thione;cyclohexanamine.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;cyclohexanamine?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;cyclohexanamine is NC1CCCCC1.S=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;cyclohexanamine?
The InChIKey is XTDMOBIAHSICBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C6H13N/c9-7-8-5-3-1-2-4-6(5)10-7;7-6-4-2-1-3-5-6/h1-4H,(H,8,9);6H,1-5,7H2.
What are the key properties of 3H-1,3-benzothiazole-2-thione;cyclohexanamine?
3H-1,3-benzothiazole-2-thione;cyclohexanamine has a molecular weight of 266.44 g/mol, XLogP of 4.24, 0 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;cyclohexanamine is sourced from PubChem (CID 14299121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).