N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide

C22H18Cl2FN3O3S2 — CID 90999799

About N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide

N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide (PubChem CID 90999799) has the molecular formula C22H18Cl2FN3O3S2 and a molecular weight of 526.44 g/mol. Its IUPAC name is N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide
• PubChem CID: 90999799
• Molecular Formula: C22H18Cl2FN3O3S2
• Molecular Weight: 526.44 g/mol
• Exact Mass: 525.02
• IUPAC Name: N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide
• SMILES: CSC1(O)C=CC(c2c(Cl)cccc2NC(=O)c2ccccc2F)=CC1(Cl)C(=S)NC(N)=O
• InChI: InChI=1S/C22H18Cl2FN3O3S2/c1-33-22(31)10-9-12(11-21(22,24)19(32)28-20(26)30)17-14(23)6-4-8-16(17)27-18(29)13-5-2-3-7-15(13)25/h2-11,31H,1H3,(H,27,29)(H3,26,28,30,32)
• InChIKey: IZJSNWLQMNHARD-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 104.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.44
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide?

The IUPAC name of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide (CID 90999799) is N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide.

What is the SMILES notation for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide?

The canonical SMILES for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide is CSC1(O)C=CC(c2c(Cl)cccc2NC(=O)c2ccccc2F)=CC1(Cl)C(=S)NC(N)=O.

What is the InChIKey of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide?

The InChIKey is IZJSNWLQMNHARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O3S2/c1-33-22(31)10-9-12(11-21(22,24)19(32)28-20(26)30)17-14(23)6-4-8-16(17)27-18(29)13-5-2-3-7-15(13)25/h2-11,31H,1H3,(H,27,29)(H3,26,28,30,32).

What are the key properties of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide?

N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide has a molecular weight of 526.44 g/mol, XLogP of 4.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfanylcyclohexa-1,5-dien-1-yl]-3-chlorophenyl]-2-fluorobenzamide is sourced from PubChem (CID 90999799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).