1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea

C29H32F4N6O2S — CID 58619410

About 1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea

1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea (PubChem CID 58619410) has the molecular formula C29H32F4N6O2S and a molecular weight of 604.67 g/mol. Its IUPAC name is 1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea.

Molecular Properties

• Compound Name: 1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea
• PubChem CID: 58619410
• Molecular Formula: C29H32F4N6O2S
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.22
• IUPAC Name: 1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea
• SMILES: CN1CCN(CCCN(C(=S)Nc2cc(C(F)(F)F)c(F)cc2[N+](=O)[O-])[C@@H]2CC[C@]3(c4ccc(C#N)cc4)CC23)CC1
• InChI: InChI=1S/C29H32F4N6O2S/c1-36-11-13-37(14-12-36)9-2-10-38(25-7-8-28(17-22(25)28)20-5-3-19(18-34)4-6-20)27(42)35-24-15-21(29(31,32)33)23(30)16-26(24)39(40)41/h3-6,15-16,22,25H,2,7-14,17H2,1H3,(H,35,42)/t22?,25-,28-/m1/s1
• InChIKey: WLMWFAXLZHFTFH-JKRBJUMTSA-N
• XLogP: 5.38
• TPSA: 88.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea?

The IUPAC name of 1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea (CID 58619410) is 1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea.

What is the SMILES notation for 1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea?

The canonical SMILES for 1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea is CN1CCN(CCCN(C(=S)Nc2cc(C(F)(F)F)c(F)cc2[N+](=O)[O-])[C@@H]2CC[C@]3(c4ccc(C#N)cc4)CC23)CC1.

What is the InChIKey of 1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea?

The InChIKey is WLMWFAXLZHFTFH-JKRBJUMTSA-N. The full InChI is InChI=1S/C29H32F4N6O2S/c1-36-11-13-37(14-12-36)9-2-10-38(25-7-8-28(17-22(25)28)20-5-3-19(18-34)4-6-20)27(42)35-24-15-21(29(31,32)33)23(30)16-26(24)39(40)41/h3-6,15-16,22,25H,2,7-14,17H2,1H3,(H,35,42)/t22?,25-,28-/m1/s1.

What are the key properties of 1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea?

1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea has a molecular weight of 604.67 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea is sourced from PubChem (CID 58619410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).