3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide

C13H16FNO2S — CID 61287587

IUPAC3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COC2CCOCC2)c(F)c1
InChIInChI=1S/C13H16FNO2S/c14-12-7-9(13(15)18)1-2-10(12)8-17-11-3-5-16-6-4-11/h1-2,7,11H,3-6,8H2,(H2,15,18)
InChIKeyWUTZVHJTPHWZCP-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.16
Rot. Bonds4

About 3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide

3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide (PubChem CID 61287587) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide
PubChem CID61287587
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COC2CCOCC2)c(F)c1
InChIInChI=1S/C13H16FNO2S/c14-12-7-9(13(15)18)1-2-10(12)8-17-11-3-5-16-6-4-11/h1-2,7,11H,3-6,8H2,(H2,15,18)
InChIKeyWUTZVHJTPHWZCP-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide
CID 62384281
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide
CID 66321774
3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide
CID 43657973
3-fluoro-N'-hydroxy-4-[(4-methylcyclohexyl)oxymethyl]benzenecarboximidamide
CID 24692373
[3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid
CID 63556693
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24709272
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
4-[(3,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarbothioamide
CID 114482283
4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 43554779
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide (CID 61287587) is 3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide is NC(=S)c1ccc(COC2CCOCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide?
The InChIKey is WUTZVHJTPHWZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c14-12-7-9(13(15)18)1-2-10(12)8-17-11-3-5-16-6-4-11/h1-2,7,11H,3-6,8H2,(H2,15,18).
What are the key properties of 3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide?
3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide has a molecular weight of 269.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide is sourced from PubChem (CID 61287587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).