N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide

C10H8F4N2OS — CID 82015332

IUPACN-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide
SMILESNC(=S)c1cc(F)ccc1NC(=O)CC(F)(F)F
InChIInChI=1S/C10H8F4N2OS/c11-5-1-2-7(6(3-5)9(15)18)16-8(17)4-10(12,13)14/h1-3H,4H2,(H2,15,18)(H,16,17)
InChIKeyJQWZGUQPLBGYEF-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.35
Rot. Bonds3

About N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide

N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide (PubChem CID 82015332) has the molecular formula C10H8F4N2OS and a molecular weight of 280.25 g/mol. Its IUPAC name is N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide
PubChem CID82015332
Molecular FormulaC10H8F4N2OS
Molecular Weight280.25 g/mol
Exact Mass280.03
IUPAC NameN-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide
SMILESNC(=S)c1cc(F)ccc1NC(=O)CC(F)(F)F
InChIInChI=1S/C10H8F4N2OS/c11-5-1-2-7(6(3-5)9(15)18)16-8(17)4-10(12,13)14/h1-3H,4H2,(H2,15,18)(H,16,17)
InChIKeyJQWZGUQPLBGYEF-UHFFFAOYSA-N
XLogP2.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 24711242
N-(2-carbamothioyl-4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208479
N-(2-carbamothioylphenyl)-3,3,3-trifluoropropanamide
CID 24705607
N-(2-carbamothioyl-4-fluorophenyl)-5-fluoro-2-hydroxybenzamide
CID 82683463
N-(2-carbamothioyl-4-fluorophenyl)-2-chlorobenzamide
CID 82016442
N-(2-carbamothioyl-4-fluorophenyl)bicyclo[3.1.0]hexane-3-carboxamide
CID 82016441
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)benzamide
CID 82015339
N-(2-carbamothioyl-4-fluorophenyl)-2H-triazole-4-carboxamide
CID 82016550
2-(tert-butylamino)-5-fluorobenzenecarbothioamide
CID 63672652
2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate
CID 83205178
N-(2-carbamothioyl-4-fluorophenyl)-2-fluoro-4-methylbenzamide
CID 82683459
N-(2-carbamothioyl-4-fluorophenyl)pyridazine-4-carboxamide
CID 104670517

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide (CID 82015332) is N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide is NC(=S)c1cc(F)ccc1NC(=O)CC(F)(F)F.
What is the InChIKey of N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide?
The InChIKey is JQWZGUQPLBGYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4N2OS/c11-5-1-2-7(6(3-5)9(15)18)16-8(17)4-10(12,13)14/h1-3H,4H2,(H2,15,18)(H,16,17).
What are the key properties of N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide?
N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide has a molecular weight of 280.25 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 82015332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).