1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride

C20H26ClNS2 — CID 18527741

IUPAC1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride
SMILESS=C1S[N+](Cc2ccccc2)(C2CCCCC2)C2=C1CCCC2.[Cl-]
InChIInChI=1S/C20H26NS2.ClH/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;1H/q+1;/p-1
InChIKeyLVFWVAHTPAQLSJ-UHFFFAOYSA-M
MW380.02 g/mol
LogP3.16
Rot. Bonds3

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

1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride (PubChem CID 18527741) has the molecular formula C20H26ClNS2 and a molecular weight of 380.02 g/mol. Its IUPAC name is 1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride.

Molecular Properties

Compound Name1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride
PubChem CID18527741
Molecular FormulaC20H26ClNS2
Molecular Weight380.02 g/mol
Exact Mass379.12
IUPAC Name1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride
SMILESS=C1S[N+](Cc2ccccc2)(C2CCCCC2)C2=C1CCCC2.[Cl-]
InChIInChI=1S/C20H26NS2.ClH/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;1H/q+1;/p-1
InChIKeyLVFWVAHTPAQLSJ-UHFFFAOYSA-M
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.02
LogP ≤ 53.16
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'}

Analyze 1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride with MolForge

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Launch Full Analysis

Related Compounds

(1R)-1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione
CID 124924050
1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione
CID 5105994
1-benzyl-1-cyclohexylpyrrolidin-1-ium
CID 22995134
1-methyl-1-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione
CID 40543941
1,1-dibenzylazepan-1-ium
CID 21458884
2-phenylethylcyclooctane
CID 54073487
N-benzyl-N-bromocyclohexanamine
CID 140997611
[(2R,3aR)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol
CID 7097108
[(2S,3aR)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol
CID 14198425
[(2S,3aS)-8-benzyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium-2-yl]methanol
CID 42544665
2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 15406765
(2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide
CID 71299513

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride?
The IUPAC name of 1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride (CID 18527741) is 1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride.
What is the SMILES notation for 1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride?
The canonical SMILES for 1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride is S=C1S[N+](Cc2ccccc2)(C2CCCCC2)C2=C1CCCC2.[Cl-].
What is the InChIKey of 1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride?
The InChIKey is LVFWVAHTPAQLSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26NS2.ClH/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;1H/q+1;/p-1.
What are the key properties of 1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride?
1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride has a molecular weight of 380.02 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-cyclohexyl-4,5,6,7-tetrahydro-2,1-benzothiazol-1-ium-3-thione chloride is sourced from PubChem (CID 18527741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).