N-[2-[3-(carbamoylcarbamothioyl)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide

C22H18Cl2FN3O4S — CID 90873044

About N-[2-[3-(carbamoylcarbamothioyl)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide

N-[2-[3-(carbamoylcarbamothioyl)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide (PubChem CID 90873044) has the molecular formula C22H18Cl2FN3O4S and a molecular weight of 510.37 g/mol. Its IUPAC name is N-[2-[3-(carbamoylcarbamothioyl)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[3-(carbamoylcarbamothioyl)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide
• PubChem CID: 90873044
• Molecular Formula: C22H18Cl2FN3O4S
• Molecular Weight: 510.37 g/mol
• Exact Mass: 509.04
• IUPAC Name: N-[2-[3-(carbamoylcarbamothioyl)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide
• SMILES: COC1(O)C(Cl)=CC(c2ccccc2NC(=O)c2cccc(F)c2)=CC1(Cl)C(=S)NC(N)=O
• InChI: InChI=1S/C22H18Cl2FN3O4S/c1-32-22(31)17(23)10-13(11-21(22,24)19(33)28-20(26)30)15-7-2-3-8-16(15)27-18(29)12-5-4-6-14(25)9-12/h2-11,31H,1H3,(H,27,29)(H3,26,28,30,33)
• InChIKey: PUQSXZLCFUZJGU-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 113.68 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	510.37
LogP ≤ 5	3.91
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)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide?

The IUPAC name of N-[2-[3-(carbamoylcarbamothioyl)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide (CID 90873044) is N-[2-[3-(carbamoylcarbamothioyl)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide.

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

The canonical SMILES for N-[2-[3-(carbamoylcarbamothioyl)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide is COC1(O)C(Cl)=CC(c2ccccc2NC(=O)c2cccc(F)c2)=CC1(Cl)C(=S)NC(N)=O.

What is the InChIKey of N-[2-[3-(carbamoylcarbamothioyl)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide?

The InChIKey is PUQSXZLCFUZJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O4S/c1-32-22(31)17(23)10-13(11-21(22,24)19(33)28-20(26)30)15-7-2-3-8-16(15)27-18(29)12-5-4-6-14(25)9-12/h2-11,31H,1H3,(H,27,29)(H3,26,28,30,33).

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

N-[2-[3-(carbamoylcarbamothioyl)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide has a molecular weight of 510.37 g/mol, XLogP of 3.91, 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)-3,5-dichloro-4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 90873044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).