2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione

C19H23F3N4OS2 — CID 118988746

IUPAC2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione
SMILESCC1Cc2c(ccc(F)c2F)N1C(=S)CC1NC(=S)C(F)C(N2CCOCC2)N1
InChIInChI=1S/C19H23F3N4OS2/c1-10-8-11-13(3-2-12(20)16(11)21)26(10)15(28)9-14-23-18(17(22)19(29)24-14)25-4-6-27-7-5-25/h2-3,10,14,17-18,23H,4-9H2,1H3,(H,24,29)
InChIKeyTYYYQKRJBHVIAQ-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.28
Rot. Bonds3

About 2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione

2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione (PubChem CID 118988746) has the molecular formula C19H23F3N4OS2 and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione.

Molecular Properties

Compound Name2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione
PubChem CID118988746
Molecular FormulaC19H23F3N4OS2
Molecular Weight444.55 g/mol
Exact Mass444.13
IUPAC Name2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione
SMILESCC1Cc2c(ccc(F)c2F)N1C(=S)CC1NC(=S)C(F)C(N2CCOCC2)N1
InChIInChI=1S/C19H23F3N4OS2/c1-10-8-11-13(3-2-12(20)16(11)21)26(10)15(28)9-14-23-18(17(22)19(29)24-14)25-4-6-27-7-5-25/h2-3,10,14,17-18,23H,4-9H2,1H3,(H,24,29)
InChIKeyTYYYQKRJBHVIAQ-UHFFFAOYSA-N
XLogP2.28
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione?
The IUPAC name of 2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione (CID 118988746) is 2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione.
What is the SMILES notation for 2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione?
The canonical SMILES for 2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione is CC1Cc2c(ccc(F)c2F)N1C(=S)CC1NC(=S)C(F)C(N2CCOCC2)N1.
What is the InChIKey of 2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione?
The InChIKey is TYYYQKRJBHVIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4OS2/c1-10-8-11-13(3-2-12(20)16(11)21)26(10)15(28)9-14-23-18(17(22)19(29)24-14)25-4-6-27-7-5-25/h2-3,10,14,17-18,23H,4-9H2,1H3,(H,24,29).
What are the key properties of 2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione?
2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione has a molecular weight of 444.55 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-2-sulfanylideneethyl]-5-fluoro-6-morpholin-4-yl-1,3-diazinane-4-thione is sourced from PubChem (CID 118988746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).