N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

C19H17ClF4N2O3S — CID 17103893

About N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 17103893) has the molecular formula C19H17ClF4N2O3S and a molecular weight of 464.87 g/mol. Its IUPAC name is N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
• PubChem CID: 17103893
• Molecular Formula: C19H17ClF4N2O3S
• Molecular Weight: 464.87 g/mol
• Exact Mass: 464.06
• IUPAC Name: N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
• SMILES: COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(C(C)(C)C)cc(Cl)c2O)c(F)c1F
• InChI: InChI=1S/C19H17ClF4N2O3S/c1-19(2,3)7-5-8(20)15(27)9(6-7)25-18(30)26-17(28)10-11(21)13(23)16(29-4)14(24)12(10)22/h5-6,27H,1-4H3,(H2,25,26,28,30)
• InChIKey: NBCNOYDBKGYMQB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.87
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

The IUPAC name of N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 17103893) is N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

What is the SMILES notation for N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

The canonical SMILES for N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(C(C)(C)C)cc(Cl)c2O)c(F)c1F.

What is the InChIKey of N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

The InChIKey is NBCNOYDBKGYMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N2O3S/c1-19(2,3)7-5-8(20)15(27)9(6-7)25-18(30)26-17(28)10-11(21)13(23)16(29-4)14(24)12(10)22/h5-6,27H,1-4H3,(H2,25,26,28,30).

What are the key properties of N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?

N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 464.87 g/mol, XLogP of 5.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 17103893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).