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

C29H23Cl2N5O2S — CID 59713782

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(phenoxymethyl)-2-pyridinyl]thiourea (PubChem CID 59713782) has the molecular formula C29H23Cl2N5O2S and a molecular weight of 576.51 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(phenoxymethyl)-2-pyridinyl]thiourea.

Molecular Properties

• Compound Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(phenoxymethyl)-2-pyridinyl]thiourea
• PubChem CID: 59713782
• Molecular Formula: C29H23Cl2N5O2S
• Molecular Weight: 576.51 g/mol
• Exact Mass: 575.09
• IUPAC Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(phenoxymethyl)-2-pyridinyl]thiourea
• SMILES: CN1C(=O)C(NC(=S)Nc2ncccc2COc2ccccc2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
• InChI: InChI=1S/C29H23Cl2N5O2S/c1-36-24-14-13-19(30)16-22(24)25(21-11-5-6-12-23(21)31)33-27(28(36)37)35-29(39)34-26-18(8-7-15-32-26)17-38-20-9-3-2-4-10-20/h2-16,27H,17H2,1H3,(H2,32,34,35,39)
• InChIKey: CLQIJGFSLKPHTJ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.51
LogP ≤ 5	6.09
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-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(phenoxymethyl)-2-pyridinyl]thiourea?

The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(phenoxymethyl)-2-pyridinyl]thiourea (CID 59713782) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(phenoxymethyl)-2-pyridinyl]thiourea.

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

The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(phenoxymethyl)-2-pyridinyl]thiourea is CN1C(=O)C(NC(=S)Nc2ncccc2COc2ccccc2)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-[3-(phenoxymethyl)-2-pyridinyl]thiourea?

The InChIKey is CLQIJGFSLKPHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N5O2S/c1-36-24-14-13-19(30)16-22(24)25(21-11-5-6-12-23(21)31)33-27(28(36)37)35-29(39)34-26-18(8-7-15-32-26)17-38-20-9-3-2-4-10-20/h2-16,27H,17H2,1H3,(H2,32,34,35,39).

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(phenoxymethyl)-2-pyridinyl]thiourea has a molecular weight of 576.51 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-[3-(phenoxymethyl)-2-pyridinyl]thiourea is sourced from PubChem (CID 59713782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).