3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide

C15H12F3NOS — CID 29016770

IUPAC3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12F3NOS/c16-15(17,18)12-5-1-3-10(7-12)9-20-13-6-2-4-11(8-13)14(19)21/h1-8H,9H2,(H2,19,21)
InChIKeyANLYAVKUGIQBCC-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.92
Rot. Bonds4

About 3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide

3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide (PubChem CID 29016770) has the molecular formula C15H12F3NOS and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide
PubChem CID29016770
Molecular FormulaC15H12F3NOS
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Name3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12F3NOS/c16-15(17,18)12-5-1-3-10(7-12)9-20-13-6-2-4-11(8-13)14(19)21/h1-8H,9H2,(H2,19,21)
InChIKeyANLYAVKUGIQBCC-UHFFFAOYSA-N
XLogP3.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.92
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-[(4-fluorophenyl)methoxy]benzenecarbothioamide
CID 22686177
3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide
CID 43554777
1-fluoro-3-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 91656323
3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide
CID 39158567
(1R)-1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethanamine
CID 29016755
1-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627887
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine-3-carboxylic acid
CID 63851691
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]propan-1-amine;hydrochloride
CID 139814631
1-fluoro-4-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 90934735
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide?
The IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide (CID 29016770) is 3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide is NC(=S)c1cccc(OCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide?
The InChIKey is ANLYAVKUGIQBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NOS/c16-15(17,18)12-5-1-3-10(7-12)9-20-13-6-2-4-11(8-13)14(19)21/h1-8H,9H2,(H2,19,21).
What are the key properties of 3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide?
3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide has a molecular weight of 311.33 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide is sourced from PubChem (CID 29016770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).