5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide

C13H16FNO2S — CID 63667463

IUPAC5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1OCC1CCOCC1
InChIInChI=1S/C13H16FNO2S/c14-10-1-2-12(11(7-10)13(15)18)17-8-9-3-5-16-6-4-9/h1-2,7,9H,3-6,8H2,(H2,15,18)
InChIKeyQHRSPKNBFWUEHJ-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.27
Rot. Bonds4

About 5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide

5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide (PubChem CID 63667463) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide
PubChem CID63667463
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1OCC1CCOCC1
InChIInChI=1S/C13H16FNO2S/c14-10-1-2-12(11(7-10)13(15)18)17-8-9-3-5-16-6-4-9/h1-2,7,9H,3-6,8H2,(H2,15,18)
InChIKeyQHRSPKNBFWUEHJ-UHFFFAOYSA-N
XLogP2.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.27
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

5-methyl-2-(oxan-4-ylmethoxy)benzenecarbothioamide
CID 107929588
2-(2-cyclopropylethoxy)-5-fluorobenzenecarbothioamide
CID 106201683
2-(cyclopropylmethoxy)-4-fluorobenzamide
CID 70194943
2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide
CID 107929587
5-fluoro-2-propoxybenzenecarbothioamide
CID 63673082
[5-fluoro-2-[[(3R)-oxolan-3-yl]methoxy]phenyl]boronic acid
CID 99773305
2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 66323053
2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 63520358
1-[4-fluoro-2-(oxolan-3-ylmethoxy)phenyl]ethanone
CID 63067473
N-[[5-fluoro-2-(oxolan-3-ylmethoxy)phenyl]methyl]ethanamine
CID 107695487
5-[5-fluoro-2-(oxan-4-ylmethoxy)phenyl]-4-methylpyridine-3-carboxylic acid
CID 167948143
2-(oxan-4-ylmethoxy)benzenecarboximidamide
CID 62381525

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide (CID 63667463) is 5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide is NC(=S)c1cc(F)ccc1OCC1CCOCC1.
What is the InChIKey of 5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide?
The InChIKey is QHRSPKNBFWUEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c14-10-1-2-12(11(7-10)13(15)18)17-8-9-3-5-16-6-4-9/h1-2,7,9H,3-6,8H2,(H2,15,18).
What are the key properties of 5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide?
5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide has a molecular weight of 269.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(oxan-4-ylmethoxy)benzenecarbothioamide is sourced from PubChem (CID 63667463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).