2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide

C15H12F3NOS — CID 43331317

IUPAC2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCc1ccccc1Oc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C15H12F3NOS/c1-9-4-2-3-5-12(9)20-13-7-6-10(15(16,17)18)8-11(13)14(19)21/h2-8H,1H3,(H2,19,21)
InChIKeyYXNLYFZCZILZRS-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.44
Rot. Bonds3

About 2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide

2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43331317) has the molecular formula C15H12F3NOS and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID43331317
Molecular FormulaC15H12F3NOS
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Name2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide
SMILESCc1ccccc1Oc1ccc(C(F)(F)F)cc1C(N)=S
InChIInChI=1S/C15H12F3NOS/c1-9-4-2-3-5-12(9)20-13-7-6-10(15(16,17)18)8-11(13)14(19)21/h2-8H,1H3,(H2,19,21)
InChIKeyYXNLYFZCZILZRS-UHFFFAOYSA-N
XLogP4.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 54.44
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

2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331321
5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82956237
4-methoxy-2-(2-methylphenoxy)benzenecarbothioamide
CID 81303184
2-(2,5-dimethylphenoxy)-5-fluorobenzenecarbothioamide
CID 63674918
2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43153698
2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 102606341
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide
CID 81286479
2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 66323053
2-[2-bromo-4-(trifluoromethyl)phenoxy]-6-methylaniline
CID 115511828
5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 102981778
2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 63520358

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide (CID 43331317) is 2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide is Cc1ccccc1Oc1ccc(C(F)(F)F)cc1C(N)=S.
What is the InChIKey of 2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is YXNLYFZCZILZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NOS/c1-9-4-2-3-5-12(9)20-13-7-6-10(15(16,17)18)8-11(13)14(19)21/h2-8H,1H3,(H2,19,21).
What are the key properties of 2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide?
2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 311.33 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43331317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).