3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide

C21H22BrN3O2S — CID 20994492

IUPAC3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.O=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccccc3)n2C2CCCCC2)c1
InChIInChI=1S/C21H21N3O2S.BrH/c25-24(26)19-13-7-8-16(14-19)20-15-27-21(22-17-9-3-1-4-10-17)23(20)18-11-5-2-6-12-18;/h1,3-4,7-10,13-15,18H,2,5-6,11-12H2;1H/b22-21-;
InChIKeyWLHAJJIVVKMKLZ-SVXKRPBISA-N
MW460.40 g/mol
LogP6.44
Rot. Bonds4

About 3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide

3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 20994492) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is 3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
PubChem CID20994492
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC Name3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.O=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccccc3)n2C2CCCCC2)c1
InChIInChI=1S/C21H21N3O2S.BrH/c25-24(26)19-13-7-8-16(14-19)20-15-27-21(22-17-9-3-1-4-10-17)23(20)18-11-5-2-6-12-18;/h1,3-4,7-10,13-15,18H,2,5-6,11-12H2;1H/b22-21-;
InChIKeyWLHAJJIVVKMKLZ-SVXKRPBISA-N
XLogP6.44
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cycloheptyl-N-(2-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
CID 23736664
3-cyclopropyl-N-(2,5-dimethylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
CID 23961064
3-cyclooctyl-N-(3,4-dichlorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23996195
3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701384
N-(4-chlorophenyl)-4-(3-nitrophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine
CID 23995678
3-cyclohexyl-4-(4-fluorophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23912390
3-cyclohexyl-N-(2-nitrophenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23792013
4-(4-chlorophenyl)-3-cyclopentyl-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23931497
3-cyclopentyl-N-(2,4-difluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23822632
4-(3-nitrophenyl)-N-(2-propan-2-ylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-2-imine
CID 23936372
4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
CID 23905664
N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 23731581

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of 3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide (CID 20994492) is 3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for 3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for 3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide is Br.O=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccccc3)n2C2CCCCC2)c1.
What is the InChIKey of 3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is WLHAJJIVVKMKLZ-SVXKRPBISA-N. The full InChI is InChI=1S/C21H21N3O2S.BrH/c25-24(26)19-13-7-8-16(14-19)20-15-27-21(22-17-9-3-1-4-10-17)23(20)18-11-5-2-6-12-18;/h1,3-4,7-10,13-15,18H,2,5-6,11-12H2;1H/b22-21-;.
What are the key properties of 3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?
3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 460.40 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 20994492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).