S-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate

C22H27FN2OS2 — CID 15951142

IUPACS-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate
SMILESCCCC1(CCC)CS/C(=N\c2ccc(F)c3ccccc23)N(C(=O)SC)C1
InChIInChI=1S/C22H27FN2OS2/c1-4-12-22(13-5-2)14-25(21(26)27-3)20(28-15-22)24-19-11-10-18(23)16-8-6-7-9-17(16)19/h6-11H,4-5,12-15H2,1-3H3/b24-20-
InChIKeyLISHRXZHOZXWEG-GFMRDNFCSA-N
MW418.60 g/mol
LogP7.08
Rot. Bonds5

About S-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate

S-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate (PubChem CID 15951142) has the molecular formula C22H27FN2OS2 and a molecular weight of 418.60 g/mol. Its IUPAC name is S-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate.

Molecular Properties

Compound NameS-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate
PubChem CID15951142
Molecular FormulaC22H27FN2OS2
Molecular Weight418.60 g/mol
Exact Mass418.15
IUPAC NameS-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate
SMILESCCCC1(CCC)CS/C(=N\c2ccc(F)c3ccccc23)N(C(=O)SC)C1
InChIInChI=1S/C22H27FN2OS2/c1-4-12-22(13-5-2)14-25(21(26)27-3)20(28-15-22)24-19-11-10-18(23)16-8-6-7-9-17(16)19/h6-11H,4-5,12-15H2,1-3H3/b24-20-
InChIKeyLISHRXZHOZXWEG-GFMRDNFCSA-N
XLogP7.08
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate?
The IUPAC name of S-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate (CID 15951142) is S-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate.
What is the SMILES notation for S-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate?
The canonical SMILES for S-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate is CCCC1(CCC)CS/C(=N\c2ccc(F)c3ccccc23)N(C(=O)SC)C1.
What is the InChIKey of S-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate?
The InChIKey is LISHRXZHOZXWEG-GFMRDNFCSA-N. The full InChI is InChI=1S/C22H27FN2OS2/c1-4-12-22(13-5-2)14-25(21(26)27-3)20(28-15-22)24-19-11-10-18(23)16-8-6-7-9-17(16)19/h6-11H,4-5,12-15H2,1-3H3/b24-20-.
What are the key properties of S-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate?
S-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate has a molecular weight of 418.60 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(4-fluoronaphthalen-1-yl)imino-5,5-dipropyl-1,3-thiazinane-3-carbothioate is sourced from PubChem (CID 15951142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).