4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide

C15H13ClFNOS — CID 65126216

IUPAC4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(COCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C15H13ClFNOS/c16-13-5-1-10(2-6-13)8-19-9-12-4-3-11(15(18)20)7-14(12)17/h1-7H,8-9H2,(H2,18,20)
InChIKeyFPEAZMWDRGSBHO-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.83
Rot. Bonds5

About 4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide

4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide (PubChem CID 65126216) has the molecular formula C15H13ClFNOS and a molecular weight of 309.79 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
PubChem CID65126216
Molecular FormulaC15H13ClFNOS
Molecular Weight309.79 g/mol
Exact Mass309.04
IUPAC Name4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(COCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C15H13ClFNOS/c16-13-5-1-10(2-6-13)8-19-9-12-4-3-11(15(18)20)7-14(12)17/h1-7H,8-9H2,(H2,18,20)
InChIKeyFPEAZMWDRGSBHO-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.83
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
3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28520209
4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide
CID 24691917
4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28555463
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24709272
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 43554779
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide
CID 66321774

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide (CID 65126216) is 4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(COCc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide?
The InChIKey is FPEAZMWDRGSBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNOS/c16-13-5-1-10(2-6-13)8-19-9-12-4-3-11(15(18)20)7-14(12)17/h1-7H,8-9H2,(H2,18,20).
What are the key properties of 4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide?
4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide has a molecular weight of 309.79 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 65126216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).