[(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate

C19H18ClF3N4S2 — CID 145255499

About [(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate

[(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate (PubChem CID 145255499) has the molecular formula C19H18ClF3N4S2 and a molecular weight of 458.96 g/mol. Its IUPAC name is [(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate.

Molecular Properties

• Compound Name: [(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate
• PubChem CID: 145255499
• Molecular Formula: C19H18ClF3N4S2
• Molecular Weight: 458.96 g/mol
• Exact Mass: 458.06
• IUPAC Name: [(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate
• SMILES: C/N=C(/SC1C(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)[C@@H]1C)N(C)SF
• InChI: InChI=1S/C19H18ClF3N4S2/c1-10-17(18(10)28-19(24-2)27(3)29-23)12-6-11(4-5-13(12)21)7-14(22)15-8-26-16(20)9-25-15/h4-10,17-18H,1-3H3/b14-7-,24-19+/t10-,17?,18?/m0/s1
• InChIKey: NBRWPTCRZXMGFO-WWXYOGAHSA-N
• XLogP: 6.02
• TPSA: 41.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.96
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate?

The IUPAC name of [(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate (CID 145255499) is [(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate.

What is the SMILES notation for [(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate?

The canonical SMILES for [(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate is C/N=C(/SC1C(c2cc(/C=C(\F)c3cnc(Cl)cn3)ccc2F)[C@@H]1C)N(C)SF.

What is the InChIKey of [(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate?

The InChIKey is NBRWPTCRZXMGFO-WWXYOGAHSA-N. The full InChI is InChI=1S/C19H18ClF3N4S2/c1-10-17(18(10)28-19(24-2)27(3)29-23)12-6-11(4-5-13(12)21)7-14(22)15-8-26-16(20)9-25-15/h4-10,17-18H,1-3H3/b14-7-,24-19+/t10-,17?,18?/m0/s1.

What are the key properties of [(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate?

[(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate has a molecular weight of 458.96 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-2-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl] N-fluorosulfanyl-N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 145255499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).