1-[[4-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-3-cyanothiourea

C24H25ClFN5OS2 — CID 90722109

About 1-[[4-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-3-cyanothiourea

1-[[4-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-3-cyanothiourea (PubChem CID 90722109) has the molecular formula C24H25ClFN5OS2 and a molecular weight of 518.08 g/mol. Its IUPAC name is 1-[[4-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-3-cyanothiourea.

Molecular Properties

• Compound Name: 1-[[4-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-3-cyanothiourea
• PubChem CID: 90722109
• Molecular Formula: C24H25ClFN5OS2
• Molecular Weight: 518.08 g/mol
• Exact Mass: 517.12
• IUPAC Name: 1-[[4-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-3-cyanothiourea
• SMILES: CC1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1cc(Cl)ccc1CSNC(=S)NC#N
• InChI: InChI=1S/C24H25ClFN5OS2/c1-17-13-30(14-18-2-7-22(26)8-3-18)10-11-31(17)23(32)9-5-19-12-21(25)6-4-20(19)15-34-29-24(33)28-16-27/h2-9,12,17H,10-11,13-15H2,1H3,(H2,28,29,33)
• InChIKey: QPCRVZMDCZPKTQ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 71.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.08
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-3-cyanothiourea?

The IUPAC name of 1-[[4-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-3-cyanothiourea (CID 90722109) is 1-[[4-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-3-cyanothiourea.

What is the SMILES notation for 1-[[4-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-3-cyanothiourea?

The canonical SMILES for 1-[[4-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-3-cyanothiourea is CC1CN(Cc2ccc(F)cc2)CCN1C(=O)C=Cc1cc(Cl)ccc1CSNC(=S)NC#N.

What is the InChIKey of 1-[[4-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-3-cyanothiourea?

The InChIKey is QPCRVZMDCZPKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5OS2/c1-17-13-30(14-18-2-7-22(26)8-3-18)10-11-31(17)23(32)9-5-19-12-21(25)6-4-20(19)15-34-29-24(33)28-16-27/h2-9,12,17H,10-11,13-15H2,1H3,(H2,28,29,33).

What are the key properties of 1-[[4-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-3-cyanothiourea?

1-[[4-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-3-cyanothiourea has a molecular weight of 518.08 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-3-cyanothiourea is sourced from PubChem (CID 90722109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).