1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea

C23H15N5O2S — CID 136916630

About 1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea

1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea (PubChem CID 136916630) has the molecular formula C23H15N5O2S and a molecular weight of 425.47 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea.

Molecular Properties

• Compound Name: 1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
• PubChem CID: 136916630
• Molecular Formula: C23H15N5O2S
• Molecular Weight: 425.47 g/mol
• Exact Mass: 425.09
• IUPAC Name: 1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
• SMILES: N#C/C(=C/NC(=S)/N=N/c1c(O)[nH]c2ccccc12)C(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C23H15N5O2S/c24-12-17(21(29)16-10-9-14-5-1-2-6-15(14)11-16)13-25-23(31)28-27-20-18-7-3-4-8-19(18)26-22(20)30/h1-11,13,26,30H,(H,25,31)/b17-13-,28-27+
• InChIKey: PCSQZEARNNHCES-KSPGMZAQSA-N
• XLogP: 5.28
• TPSA: 113.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.47
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?

The IUPAC name of 1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea (CID 136916630) is 1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea.

What is the SMILES notation for 1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?

The canonical SMILES for 1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea is N#C/C(=C/NC(=S)/N=N/c1c(O)[nH]c2ccccc12)C(=O)c1ccc2ccccc2c1.

What is the InChIKey of 1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?

The InChIKey is PCSQZEARNNHCES-KSPGMZAQSA-N. The full InChI is InChI=1S/C23H15N5O2S/c24-12-17(21(29)16-10-9-14-5-1-2-6-15(14)11-16)13-25-23(31)28-27-20-18-7-3-4-8-19(18)26-22(20)30/h1-11,13,26,30H,(H,25,31)/b17-13-,28-27+.

What are the key properties of 1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?

1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea has a molecular weight of 425.47 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea is sourced from PubChem (CID 136916630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).