3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide

C12H15FN2OS2 — CID 54977258

IUPAC3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCS(=O)CC2)c(F)c1
InChIInChI=1S/C12H15FN2OS2/c13-11-7-9(12(14)17)1-2-10(11)8-15-3-5-18(16)6-4-15/h1-2,7H,3-6,8H2,(H2,14,17)
InChIKeyGCZYESDRUOFEOH-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.02
Rot. Bonds3

About 3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide

3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide (PubChem CID 54977258) has the molecular formula C12H15FN2OS2 and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
PubChem CID54977258
Molecular FormulaC12H15FN2OS2
Molecular Weight286.40 g/mol
Exact Mass286.06
IUPAC Name3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCS(=O)CC2)c(F)c1
InChIInChI=1S/C12H15FN2OS2/c13-11-7-9(12(14)17)1-2-10(11)8-15-3-5-18(16)6-4-15/h1-2,7H,3-6,8H2,(H2,14,17)
InChIKeyGCZYESDRUOFEOH-UHFFFAOYSA-N
XLogP1.02
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 102666137
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 43585283
3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 55135273
4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61421248
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 62772277
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 63169839
3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 63609889
3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide
CID 28824703
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide
CID 29273112
5-fluoro-N'-hydroxy-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 55171557
4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 24701063
3-fluoro-N'-hydroxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 24694417

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide (CID 54977258) is 3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(CN2CCS(=O)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide?
The InChIKey is GCZYESDRUOFEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS2/c13-11-7-9(12(14)17)1-2-10(11)8-15-3-5-18(16)6-4-15/h1-2,7H,3-6,8H2,(H2,14,17).
What are the key properties of 3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide?
3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide has a molecular weight of 286.40 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 54977258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).