N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide

C20H20ClF3N4O2S — CID 2795858

About N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide

N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide (PubChem CID 2795858) has the molecular formula C20H20ClF3N4O2S and a molecular weight of 472.92 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
• PubChem CID: 2795858
• Molecular Formula: C20H20ClF3N4O2S
• Molecular Weight: 472.92 g/mol
• Exact Mass: 472.09
• IUPAC Name: N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide
• SMILES: Cc1c(Cl)cccc1NC(=S)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C20H20ClF3N4O2S/c1-13-15(21)4-2-5-16(13)25-19(31)27-9-3-8-26(10-11-27)17-7-6-14(20(22,23)24)12-18(17)28(29)30/h2,4-7,12H,3,8-11H2,1H3,(H,25,31)
• InChIKey: URUZMHVZRVZWSE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 61.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.92
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide (CID 2795858) is N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide is Cc1c(Cl)cccc1NC(=S)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?

The InChIKey is URUZMHVZRVZWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O2S/c1-13-15(21)4-2-5-16(13)25-19(31)27-9-3-8-26(10-11-27)17-7-6-14(20(22,23)24)12-18(17)28(29)30/h2,4-7,12H,3,8-11H2,1H3,(H,25,31).

What are the key properties of N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide?

N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 472.92 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 2795858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).