(1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione

C20H26NS2+ — CID 124924050

IUPAC(1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione
SMILESS=C1S[N@+](Cc2ccccc2)(C2CCCCC2)C2=C1CCCC2
InChIInChI=1S/C20H26NS2/c22-20-18-13-7-8-14-19(18)21(23-20,17-11-5-2-6-12-17)15-16-9-3-1-4-10-16/h1,3-4,9-10,17H,2,5-8,11-15H2/q+1/t21-/m1/s1
InChIKeyISAODXFETDBOHH-OAQYLSRUSA-N
MW344.57 g/mol
LogP6.15
Rot. Bonds3

About (1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione

(1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione (PubChem CID 124924050) has the molecular formula C20H26NS2+ and a molecular weight of 344.57 g/mol. Its IUPAC name is (1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione.

Molecular Properties

Compound Name(1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione
PubChem CID124924050
Molecular FormulaC20H26NS2+
Molecular Weight344.57 g/mol
Exact Mass344.15
IUPAC Name(1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione
SMILESS=C1S[N@+](Cc2ccccc2)(C2CCCCC2)C2=C1CCCC2
InChIInChI=1S/C20H26NS2/c22-20-18-13-7-8-14-19(18)21(23-20,17-11-5-2-6-12-17)15-16-9-3-1-4-10-16/h1,3-4,9-10,17H,2,5-8,11-15H2/q+1/t21-/m1/s1
InChIKeyISAODXFETDBOHH-OAQYLSRUSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.57
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione?
The IUPAC name of (1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione (CID 124924050) is (1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione.
What is the SMILES notation for (1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione?
The canonical SMILES for (1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione is S=C1S[N@+](Cc2ccccc2)(C2CCCCC2)C2=C1CCCC2.
What is the InChIKey of (1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione?
The InChIKey is ISAODXFETDBOHH-OAQYLSRUSA-N. The full InChI is InChI=1S/C20H26NS2/c22-20-18-13-7-8-14-19(18)21(23-20,17-11-5-2-6-12-17)15-16-9-3-1-4-10-16/h1,3-4,9-10,17H,2,5-8,11-15H2/q+1/t21-/m1/s1.
What are the key properties of (1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione?
(1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione has a molecular weight of 344.57 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione is sourced from PubChem (CID 124924050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).