N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide

C20H22BrN3S — CID 70692019

IUPACN-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.c1ccc(-c2n/c(=N\C3CCCCC3)sn2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3S.BrH/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;1H/b21-20+;
InChIKeyRVZTWVXFVJCTTE-ANVLNOONSA-N
MW416.39 g/mol
LogP5.41
Rot. Bonds3

About N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide

N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide (PubChem CID 70692019) has the molecular formula C20H22BrN3S and a molecular weight of 416.39 g/mol. Its IUPAC name is N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide.

Molecular Properties

Compound NameN-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
PubChem CID70692019
Molecular FormulaC20H22BrN3S
Molecular Weight416.39 g/mol
Exact Mass415.07
IUPAC NameN-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.c1ccc(-c2n/c(=N\C3CCCCC3)sn2-c2ccccc2)cc1
InChIInChI=1S/C20H21N3S.BrH/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;1H/b21-20+;
InChIKeyRVZTWVXFVJCTTE-ANVLNOONSA-N
XLogP5.41
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', '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-5-imine;hydrobromide?
The IUPAC name of N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide (CID 70692019) is N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide.
What is the SMILES notation for N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The canonical SMILES for N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide is Br.c1ccc(-c2n/c(=N\C3CCCCC3)sn2-c2ccccc2)cc1.
What is the InChIKey of N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The InChIKey is RVZTWVXFVJCTTE-ANVLNOONSA-N. The full InChI is InChI=1S/C20H21N3S.BrH/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;1H/b21-20+;.
What are the key properties of N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide has a molecular weight of 416.39 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide is sourced from PubChem (CID 70692019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).