1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea

C34H40N8O2S2 — CID 15678853

About 1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea

1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea (PubChem CID 15678853) has the molecular formula C34H40N8O2S2 and a molecular weight of 656.88 g/mol. Its IUPAC name is 1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea.

Molecular Properties

• Compound Name: 1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea
• PubChem CID: 15678853
• Molecular Formula: C34H40N8O2S2
• Molecular Weight: 656.88 g/mol
• Exact Mass: 656.27
• IUPAC Name: 1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea
• SMILES: O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCCCCCNC(=S)Nc3cccc(N=C=S)c3)CC2)c2ccccc21
• InChI: InChI=1S/C34H40N8O2S2/c43-31(42-30-15-6-5-13-28(30)33(44)39-29-14-10-17-35-32(29)42)24-41-21-19-40(20-22-41)18-8-4-2-1-3-7-16-36-34(46)38-27-12-9-11-26(23-27)37-25-45/h5-6,9-15,17,23H,1-4,7-8,16,18-22,24H2,(H,39,44)(H2,36,38,46)
• InChIKey: AMKANZICHZVXTJ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 105.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.88
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea?

The IUPAC name of 1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea (CID 15678853) is 1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea.

What is the SMILES notation for 1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea?

The canonical SMILES for 1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea is O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCCCCCNC(=S)Nc3cccc(N=C=S)c3)CC2)c2ccccc21.

What is the InChIKey of 1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea?

The InChIKey is AMKANZICHZVXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O2S2/c43-31(42-30-15-6-5-13-28(30)33(44)39-29-14-10-17-35-32(29)42)24-41-21-19-40(20-22-41)18-8-4-2-1-3-7-16-36-34(46)38-27-12-9-11-26(23-27)37-25-45/h5-6,9-15,17,23H,1-4,7-8,16,18-22,24H2,(H,39,44)(H2,36,38,46).

What are the key properties of 1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea?

1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea has a molecular weight of 656.88 g/mol, XLogP of 5.99, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-isothiocyanatophenyl)-3-[8-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]octyl]thiourea is sourced from PubChem (CID 15678853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).