N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine

C20H22N3S+ — CID 2313459

IUPACN-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESc1ccc(-c2nc(NC3CCCCC3)s[n+]2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3S/c1-4-10-16(11-5-1)19-22-20(21-17-12-6-2-7-13-17)24-23(19)18-14-8-3-9-15-18/h1,3-5,8-11,14-15,17H,2,6-7,12-13H2/p+1
InChIKeyVXLXXFRDIHCYQV-UHFFFAOYSA-O
MW336.48 g/mol
LogP4.83
Rot. Bonds4

About N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine

N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 2313459) has the molecular formula C20H22N3S+ and a molecular weight of 336.48 g/mol. Its IUPAC name is N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound NameN-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID2313459
Molecular FormulaC20H22N3S+
Molecular Weight336.48 g/mol
Exact Mass336.15
IUPAC NameN-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESc1ccc(-c2nc(NC3CCCCC3)s[n+]2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3S/c1-4-10-16(11-5-1)19-22-20(21-17-12-6-2-7-13-17)24-23(19)18-14-8-3-9-15-18/h1,3-5,8-11,14-15,17H,2,6-7,12-13H2/p+1
InChIKeyVXLXXFRDIHCYQV-UHFFFAOYSA-O
XLogP4.83
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 2313459) is N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine is c1ccc(-c2nc(NC3CCCCC3)s[n+]2-c2ccccc2)cc1.
What is the InChIKey of N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is VXLXXFRDIHCYQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3S/c1-4-10-16(11-5-1)19-22-20(21-17-12-6-2-7-13-17)24-23(19)18-14-8-3-9-15-18/h1,3-5,8-11,14-15,17H,2,6-7,12-13H2/p+1.
What are the key properties of N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 336.48 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 2313459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).