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

C20H17Cl2N7OS2 — CID 59713835

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)thiourea (PubChem CID 59713835) has the molecular formula C20H17Cl2N7OS2 and a molecular weight of 506.44 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)thiourea.

Molecular Properties

• Compound Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)thiourea
• PubChem CID: 59713835
• Molecular Formula: C20H17Cl2N7OS2
• Molecular Weight: 506.44 g/mol
• Exact Mass: 505.03
• IUPAC Name: 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)thiourea
• SMILES: CSc1n[nH]c(NC(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)n1
• InChI: InChI=1S/C20H17Cl2N7OS2/c1-29-14-8-7-10(21)9-12(14)15(11-5-3-4-6-13(11)22)23-16(17(29)30)24-19(31)25-18-26-20(32-2)28-27-18/h3-9,16H,1-2H3,(H3,24,25,26,27,28,31)
• InChIKey: CQDWKDCYIJVQNV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 98.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.44
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-methylsulfanyl-1H-1,2,4-triazol-5-yl)thiourea?

The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)thiourea (CID 59713835) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)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-methylsulfanyl-1H-1,2,4-triazol-5-yl)thiourea?

The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)thiourea is CSc1n[nH]c(NC(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)n1.

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

The InChIKey is CQDWKDCYIJVQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N7OS2/c1-29-14-8-7-10(21)9-12(14)15(11-5-3-4-6-13(11)22)23-16(17(29)30)24-19(31)25-18-26-20(32-2)28-27-18/h3-9,16H,1-2H3,(H3,24,25,26,27,28,31).

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)thiourea has a molecular weight of 506.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-methylsulfanyl-1H-1,2,4-triazol-5-yl)thiourea is sourced from PubChem (CID 59713835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).