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

C21H25FN2OS2 — CID 15951143

IUPACS-methyl 5-ethyl-2-(4-fluoronaphthalen-1-yl)imino-5-propan-2-yl-1,3-thiazinane-3-carbothioate
SMILESCCC1(C(C)C)CS/C(=N\c2ccc(F)c3ccccc23)N(C(=O)SC)C1
InChIInChI=1S/C21H25FN2OS2/c1-5-21(14(2)3)12-24(20(25)26-4)19(27-13-21)23-18-11-10-17(22)15-8-6-7-9-16(15)18/h6-11,14H,5,12-13H2,1-4H3/b23-19-
InChIKeyBQJHKNHPDYTXON-NMWGTECJSA-N
MW404.58 g/mol
LogP6.55
Rot. Bonds3

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

S-methyl 5-ethyl-2-(4-fluoronaphthalen-1-yl)imino-5-propan-2-yl-1,3-thiazinane-3-carbothioate (PubChem CID 15951143) has the molecular formula C21H25FN2OS2 and a molecular weight of 404.58 g/mol. Its IUPAC name is S-methyl 5-ethyl-2-(4-fluoronaphthalen-1-yl)imino-5-propan-2-yl-1,3-thiazinane-3-carbothioate.

Molecular Properties

Compound NameS-methyl 5-ethyl-2-(4-fluoronaphthalen-1-yl)imino-5-propan-2-yl-1,3-thiazinane-3-carbothioate
PubChem CID15951143
Molecular FormulaC21H25FN2OS2
Molecular Weight404.58 g/mol
Exact Mass404.14
IUPAC NameS-methyl 5-ethyl-2-(4-fluoronaphthalen-1-yl)imino-5-propan-2-yl-1,3-thiazinane-3-carbothioate
SMILESCCC1(C(C)C)CS/C(=N\c2ccc(F)c3ccccc23)N(C(=O)SC)C1
InChIInChI=1S/C21H25FN2OS2/c1-5-21(14(2)3)12-24(20(25)26-4)19(27-13-21)23-18-11-10-17(22)15-8-6-7-9-16(15)18/h6-11,14H,5,12-13H2,1-4H3/b23-19-
InChIKeyBQJHKNHPDYTXON-NMWGTECJSA-N
XLogP6.55
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 56.55
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 5-ethyl-2-(4-fluoronaphthalen-1-yl)imino-5-propan-2-yl-1,3-thiazinane-3-carbothioate?
The IUPAC name of S-methyl 5-ethyl-2-(4-fluoronaphthalen-1-yl)imino-5-propan-2-yl-1,3-thiazinane-3-carbothioate (CID 15951143) is S-methyl 5-ethyl-2-(4-fluoronaphthalen-1-yl)imino-5-propan-2-yl-1,3-thiazinane-3-carbothioate.
What is the SMILES notation for S-methyl 5-ethyl-2-(4-fluoronaphthalen-1-yl)imino-5-propan-2-yl-1,3-thiazinane-3-carbothioate?
The canonical SMILES for S-methyl 5-ethyl-2-(4-fluoronaphthalen-1-yl)imino-5-propan-2-yl-1,3-thiazinane-3-carbothioate is CCC1(C(C)C)CS/C(=N\c2ccc(F)c3ccccc23)N(C(=O)SC)C1.
What is the InChIKey of S-methyl 5-ethyl-2-(4-fluoronaphthalen-1-yl)imino-5-propan-2-yl-1,3-thiazinane-3-carbothioate?
The InChIKey is BQJHKNHPDYTXON-NMWGTECJSA-N. The full InChI is InChI=1S/C21H25FN2OS2/c1-5-21(14(2)3)12-24(20(25)26-4)19(27-13-21)23-18-11-10-17(22)15-8-6-7-9-16(15)18/h6-11,14H,5,12-13H2,1-4H3/b23-19-.
What are the key properties of S-methyl 5-ethyl-2-(4-fluoronaphthalen-1-yl)imino-5-propan-2-yl-1,3-thiazinane-3-carbothioate?
S-methyl 5-ethyl-2-(4-fluoronaphthalen-1-yl)imino-5-propan-2-yl-1,3-thiazinane-3-carbothioate has a molecular weight of 404.58 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 5-ethyl-2-(4-fluoronaphthalen-1-yl)imino-5-propan-2-yl-1,3-thiazinane-3-carbothioate is sourced from PubChem (CID 15951143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).