tert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane

C20H32F4N2O2S2 — CID 145015687

IUPACtert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane
SMILESC/N=C(/SC(C)[C@@H](C)c1cccc(F)c1F)N(SF)C(=O)OC(C)(C)C.CC.CF
InChIInChI=1S/C17H23F3N2O2S2.C2H6.CH3F/c1-10(12-8-7-9-13(18)14(12)19)11(2)25-15(21-6)22(26-20)16(23)24-17(3,4)5;2*1-2/h7-11H,1-6H3;1-2H3;1H3/b21-15+;;/t10-,11?;;/m1../s1
InChIKeyIRQVYSRKUVVXKM-ZSYXCZHQSA-N
MW472.61 g/mol
LogP7.56
Rot. Bonds4

About tert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane

tert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane (PubChem CID 145015687) has the molecular formula C20H32F4N2O2S2 and a molecular weight of 472.61 g/mol. Its IUPAC name is tert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane.

Molecular Properties

Compound Nametert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane
PubChem CID145015687
Molecular FormulaC20H32F4N2O2S2
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC Nametert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane
SMILESC/N=C(/SC(C)[C@@H](C)c1cccc(F)c1F)N(SF)C(=O)OC(C)(C)C.CC.CF
InChIInChI=1S/C17H23F3N2O2S2.C2H6.CH3F/c1-10(12-8-7-9-13(18)14(12)19)11(2)25-15(21-6)22(26-20)16(23)24-17(3,4)5;2*1-2/h7-11H,1-6H3;1-2H3;1H3/b21-15+;;/t10-,11?;;/m1../s1
InChIKeyIRQVYSRKUVVXKM-ZSYXCZHQSA-N
XLogP7.56
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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tert-butyl N-[2-amino-2-(2-fluorophenyl)ethyl]-N-methylcarbamate
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2-chloro-2-(2,3-difluorophenyl)-N-methylacetamide
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diethyl 2-(2,3-difluorophenyl)propanedioate
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tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate
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tert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate
CID 145015769

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane?
The IUPAC name of tert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane (CID 145015687) is tert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane.
What is the SMILES notation for tert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane?
The canonical SMILES for tert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane is C/N=C(/SC(C)[C@@H](C)c1cccc(F)c1F)N(SF)C(=O)OC(C)(C)C.CC.CF.
What is the InChIKey of tert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane?
The InChIKey is IRQVYSRKUVVXKM-ZSYXCZHQSA-N. The full InChI is InChI=1S/C17H23F3N2O2S2.C2H6.CH3F/c1-10(12-8-7-9-13(18)14(12)19)11(2)25-15(21-6)22(26-20)16(23)24-17(3,4)5;2*1-2/h7-11H,1-6H3;1-2H3;1H3/b21-15+;;/t10-,11?;;/m1../s1.
What are the key properties of tert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane?
tert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane has a molecular weight of 472.61 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[C-[(3S)-3-(2,3-difluorophenyl)butan-2-yl]sulfanyl-N-methylcarbonimidoyl]-N-fluorosulfanylcarbamate;ethane;fluoromethane is sourced from PubChem (CID 145015687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).