5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide

C11H9F6NOS — CID 82956237

IUPAC5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1OCCC(F)(F)F
InChIInChI=1S/C11H9F6NOS/c12-10(13,14)3-4-19-8-2-1-6(11(15,16)17)5-7(8)9(18)20/h1-2,5H,3-4H2,(H2,18,20)
InChIKeyMKPDCYPOXKHZJY-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.67
Rot. Bonds4

About 5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide

5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide (PubChem CID 82956237) has the molecular formula C11H9F6NOS and a molecular weight of 317.25 g/mol. Its IUPAC name is 5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
PubChem CID82956237
Molecular FormulaC11H9F6NOS
Molecular Weight317.25 g/mol
Exact Mass317.03
IUPAC Name5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1OCCC(F)(F)F
InChIInChI=1S/C11H9F6NOS/c12-10(13,14)3-4-19-8-2-1-6(11(15,16)17)5-7(8)9(18)20/h1-2,5H,3-4H2,(H2,18,20)
InChIKeyMKPDCYPOXKHZJY-UHFFFAOYSA-N
XLogP3.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82955460
2-(2-butoxyethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43153698
2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 66323053
2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 63520358
2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid
CID 66225523
2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331317
2-pentoxy-5-(trifluoromethyl)benzenecarboximidamide
CID 43275185
2-(oxetan-3-yloxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 102606341
2-(3,3-dimethyl-2-oxobutoxy)-5-(trifluoromethyl)benzamide
CID 67303889
2-(2-bromophenoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331321
2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 81036011
5-bromo-2-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
CID 83145035

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide?
The IUPAC name of 5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide (CID 82956237) is 5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide.
What is the SMILES notation for 5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide?
The canonical SMILES for 5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide is NC(=S)c1cc(C(F)(F)F)ccc1OCCC(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide?
The InChIKey is MKPDCYPOXKHZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NOS/c12-10(13,14)3-4-19-8-2-1-6(11(15,16)17)5-7(8)9(18)20/h1-2,5H,3-4H2,(H2,18,20).
What are the key properties of 5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide?
5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide has a molecular weight of 317.25 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide is sourced from PubChem (CID 82956237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).