4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide

C19H22F5N3OS — CID 147001368

IUPAC4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(CCC1CCSCC1)Cc1c(F)cccc1F
InChIInChI=1S/C19H22F5N3OS/c20-14-2-1-3-15(21)13(14)11-27(7-4-12-5-8-29-9-6-12)18(28)16(25)10-17(26)19(22,23)24/h1-3,10,12,25H,4-9,11,26H2/b17-10?,25-16+
InChIKeyKDFJXZGBWIXXTH-SWALAXIDSA-N
MW435.46 g/mol
LogP4.25
Rot. Bonds7

About 4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide

4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide (PubChem CID 147001368) has the molecular formula C19H22F5N3OS and a molecular weight of 435.46 g/mol. Its IUPAC name is 4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide.

Molecular Properties

Compound Name4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide
PubChem CID147001368
Molecular FormulaC19H22F5N3OS
Molecular Weight435.46 g/mol
Exact Mass435.14
IUPAC Name4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(CCC1CCSCC1)Cc1c(F)cccc1F
InChIInChI=1S/C19H22F5N3OS/c20-14-2-1-3-15(21)13(14)11-27(7-4-12-5-8-29-9-6-12)18(28)16(25)10-17(26)19(22,23)24/h1-3,10,12,25H,4-9,11,26H2/b17-10?,25-16+
InChIKeyKDFJXZGBWIXXTH-SWALAXIDSA-N
XLogP4.25
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide?
The IUPAC name of 4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide (CID 147001368) is 4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide.
What is the SMILES notation for 4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide?
The canonical SMILES for 4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide is [H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(CCC1CCSCC1)Cc1c(F)cccc1F.
What is the InChIKey of 4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide?
The InChIKey is KDFJXZGBWIXXTH-SWALAXIDSA-N. The full InChI is InChI=1S/C19H22F5N3OS/c20-14-2-1-3-15(21)13(14)11-27(7-4-12-5-8-29-9-6-12)18(28)16(25)10-17(26)19(22,23)24/h1-3,10,12,25H,4-9,11,26H2/b17-10?,25-16+.
What are the key properties of 4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide?
4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide has a molecular weight of 435.46 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2,6-difluorophenyl)methyl]-5,5,5-trifluoro-2-imino-N-[2-(thian-4-yl)ethyl]pent-3-enamide is sourced from PubChem (CID 147001368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).