3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine

C23H30N4O2S — CID 23736445

About 3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine

3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 23736445) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
• PubChem CID: 23736445
• Molecular Formula: C23H30N4O2S
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.21
• IUPAC Name: 3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
• SMILES: C=CC/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1N=C1CCC(C(C)(C)CC)CC1
• InChI: InChI=1S/C23H30N4O2S/c1-5-14-24-22-26(25-19-12-10-18(11-13-19)23(3,4)6-2)21(16-30-22)17-8-7-9-20(15-17)27(28)29/h5,7-9,15-16,18H,1,6,10-14H2,2-4H3/b24-22-,25-19-
• InChIKey: OODKFHCPKFBHKE-JVPUZYLPSA-N
• XLogP: 6.04
• TPSA: 72.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?

The IUPAC name of 3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine (CID 23736445) is 3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine.

What is the SMILES notation for 3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?

The canonical SMILES for 3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2cccc([N+](=O)[O-])c2)n1N=C1CCC(C(C)(C)CC)CC1.

What is the InChIKey of 3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?

The InChIKey is OODKFHCPKFBHKE-JVPUZYLPSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-5-14-24-22-26(25-19-12-10-18(11-13-19)23(3,4)6-2)21(16-30-22)17-8-7-9-20(15-17)27(28)29/h5,7-9,15-16,18H,1,6,10-14H2,2-4H3/b24-22-,25-19-.

What are the key properties of 3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine?

3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 426.59 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-4-(3-nitrophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23736445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).