1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea

C24H26Cl2N4O2S — CID 59714584

About 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea (PubChem CID 59714584) has the molecular formula C24H26Cl2N4O2S and a molecular weight of 505.47 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea
• PubChem CID: 59714584
• Molecular Formula: C24H26Cl2N4O2S
• Molecular Weight: 505.47 g/mol
• Exact Mass: 504.12
• IUPAC Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea
• SMILES: CN1C(=O)C(NC(=S)NCC2CCCCC2O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
• InChI: InChI=1S/C24H26Cl2N4O2S/c1-30-19-11-10-15(25)12-17(19)21(16-7-3-4-8-18(16)26)28-22(23(30)32)29-24(33)27-13-14-6-2-5-9-20(14)31/h3-4,7-8,10-12,14,20,22,31H,2,5-6,9,13H2,1H3,(H2,27,29,33)
• InChIKey: KGNVBSIAVQSMQT-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 76.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.47
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea?

The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea (CID 59714584) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea.

What is the SMILES notation for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea?

The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea is CN1C(=O)C(NC(=S)NCC2CCCCC2O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.

What is the InChIKey of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea?

The InChIKey is KGNVBSIAVQSMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O2S/c1-30-19-11-10-15(25)12-17(19)21(16-7-3-4-8-18(16)26)28-22(23(30)32)29-24(33)27-13-14-6-2-5-9-20(14)31/h3-4,7-8,10-12,14,20,22,31H,2,5-6,9,13H2,1H3,(H2,27,29,33).

What are the key properties of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea?

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea has a molecular weight of 505.47 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(2-hydroxycyclohexyl)methyl]thiourea is sourced from PubChem (CID 59714584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).