4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide

C15H14FNOS — CID 24691917

IUPAC4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(COCc2ccccc2)c1
InChIInChI=1S/C15H14FNOS/c16-14-7-6-12(15(17)19)8-13(14)10-18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,17,19)
InChIKeyDPNWNWSTFPIUGF-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.18
Rot. Bonds5

About 4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide

4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide (PubChem CID 24691917) has the molecular formula C15H14FNOS and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide
PubChem CID24691917
Molecular FormulaC15H14FNOS
Molecular Weight275.35 g/mol
Exact Mass275.08
IUPAC Name4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(COCc2ccccc2)c1
InChIInChI=1S/C15H14FNOS/c16-14-7-6-12(15(17)19)8-13(14)10-18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,17,19)
InChIKeyDPNWNWSTFPIUGF-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28555463
4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
CID 65126216
4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide
CID 55232851
3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28520209
4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide
CID 106665750
3-[(2-bromophenyl)methoxymethyl]benzenecarbothioamide
CID 82826436
4-fluoro-3-[(phenylmethoxyamino)methyl]benzamide
CID 64974498
3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide
CID 29289431
4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide
CID 28552040
4-methyl-3-(phenylmethoxymethoxy)benzenecarbothioamide
CID 107656356
4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide
CID 102981854

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide (CID 24691917) is 4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide is NC(=S)c1ccc(F)c(COCc2ccccc2)c1.
What is the InChIKey of 4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide?
The InChIKey is DPNWNWSTFPIUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNOS/c16-14-7-6-12(15(17)19)8-13(14)10-18-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,17,19).
What are the key properties of 4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide?
4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide has a molecular weight of 275.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 24691917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).