N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine

C13H16N2S2 — CID 7232

IUPACN-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine
SMILESc1ccc2sc(SNC3CCCCC3)nc2c1
InChIInChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2
InChIKeyDEQZTKGFXNUBJL-UHFFFAOYSA-N
MW264.42 g/mol
LogP4.23
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine

N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine (PubChem CID 7232) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine
PubChem CID7232
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC NameN-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine
SMILESc1ccc2sc(SNC3CCCCC3)nc2c1
InChIInChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2
InChIKeyDEQZTKGFXNUBJL-UHFFFAOYSA-N
XLogP4.23
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine (CID 7232) is N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine is c1ccc2sc(SNC3CCCCC3)nc2c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine?
The InChIKey is DEQZTKGFXNUBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2.
What are the key properties of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine?
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine has a molecular weight of 264.42 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine is sourced from PubChem (CID 7232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).