N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide

C22H18ClF2N3O4S2 — CID 91295093

About N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide

N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 91295093) has the molecular formula C22H18ClF2N3O4S2 and a molecular weight of 525.99 g/mol. Its IUPAC name is N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide
• PubChem CID: 91295093
• Molecular Formula: C22H18ClF2N3O4S2
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.04
• IUPAC Name: N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide
• SMILES: CS(=O)C1(O)C=CC(c2ccccc2NC(=O)c2c(F)cccc2F)=CC1(Cl)C(=S)NC(N)=O
• InChI: InChI=1S/C22H18ClF2N3O4S2/c1-34(32)22(31)10-9-12(11-21(22,23)19(33)28-20(26)30)13-5-2-3-8-16(13)27-18(29)17-14(24)6-4-7-15(17)25/h2-11,31H,1H3,(H,27,29)(H3,26,28,30,33)
• InChIKey: ZQNVAQYOUZRWNZ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 121.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide?

The IUPAC name of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide (CID 91295093) is N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide?

The canonical SMILES for N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide is CS(=O)C1(O)C=CC(c2ccccc2NC(=O)c2c(F)cccc2F)=CC1(Cl)C(=S)NC(N)=O.

What is the InChIKey of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide?

The InChIKey is ZQNVAQYOUZRWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O4S2/c1-34(32)22(31)10-9-12(11-21(22,23)19(33)28-20(26)30)13-5-2-3-8-16(13)27-18(29)17-14(24)6-4-7-15(17)25/h2-11,31H,1H3,(H,27,29)(H3,26,28,30,33).

What are the key properties of N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide?

N-[2-[3-(carbamoylcarbamothioyl)-3-chloro-4-hydroxy-4-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 525.99 g/mol, XLogP of 3.21, 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-methylsulfinylcyclohexa-1,5-dien-1-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 91295093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).