1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea

C26H23ClN4O3S — CID 59713987

About 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea (PubChem CID 59713987) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
• PubChem CID: 59713987
• Molecular Formula: C26H23ClN4O3S
• Molecular Weight: 507.02 g/mol
• Exact Mass: 506.12
• IUPAC Name: 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
• SMILES: CN1C(=O)C(NC(=S)NCC2COc3ccccc3O2)N=C(c2ccccc2)c2cc(Cl)ccc21
• InChI: InChI=1S/C26H23ClN4O3S/c1-31-20-12-11-17(27)13-19(20)23(16-7-3-2-4-8-16)29-24(25(31)32)30-26(35)28-14-18-15-33-21-9-5-6-10-22(21)34-18/h2-13,18,24H,14-15H2,1H3,(H2,28,30,35)
• InChIKey: LZEPZLBZQMPQTL-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.02
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea?

The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea (CID 59713987) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea.

What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea?

The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea is CN1C(=O)C(NC(=S)NCC2COc3ccccc3O2)N=C(c2ccccc2)c2cc(Cl)ccc21.

What is the InChIKey of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea?

The InChIKey is LZEPZLBZQMPQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c1-31-20-12-11-17(27)13-19(20)23(16-7-3-2-4-8-16)29-24(25(31)32)30-26(35)28-14-18-15-33-21-9-5-6-10-22(21)34-18/h2-13,18,24H,14-15H2,1H3,(H2,28,30,35).

What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea?

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea has a molecular weight of 507.02 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea is sourced from PubChem (CID 59713987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).