4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide

C10H10F3NOS — CID 24698396

IUPAC4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C10H10F3NOS/c11-10(12,13)6-15-5-7-1-3-8(4-2-7)9(14)16/h1-4H,5-6H2,(H2,14,16)
InChIKeyRJGYNGYNYUDHFF-UHFFFAOYSA-N
MW249.26 g/mol
LogP2.40
Rot. Bonds4

About 4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide

4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide (PubChem CID 24698396) has the molecular formula C10H10F3NOS and a molecular weight of 249.26 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
PubChem CID24698396
Molecular FormulaC10H10F3NOS
Molecular Weight249.26 g/mol
Exact Mass249.04
IUPAC Name4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C10H10F3NOS/c11-10(12,13)6-15-5-7-1-3-8(4-2-7)9(14)16/h1-4H,5-6H2,(H2,14,16)
InChIKeyRJGYNGYNYUDHFF-UHFFFAOYSA-N
XLogP2.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide?
The IUPAC name of 4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide (CID 24698396) is 4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide?
The canonical SMILES for 4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide is NC(=S)c1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide?
The InChIKey is RJGYNGYNYUDHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NOS/c11-10(12,13)6-15-5-7-1-3-8(4-2-7)9(14)16/h1-4H,5-6H2,(H2,14,16).
What are the key properties of 4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide?
4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide has a molecular weight of 249.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 24698396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).