N-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide

C10H8F3NOS3 — CID 716822

IUPACN-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)C1SCSCS1
InChIInChI=1S/C10H8F3NOS3/c11-5-1-2-6(8(13)7(5)12)14-9(15)10-17-3-16-4-18-10/h1-2,10H,3-4H2,(H,14,15)
InChIKeyWJVATDFVZBPVIB-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.50
Rot. Bonds2

About N-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide

N-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide (PubChem CID 716822) has the molecular formula C10H8F3NOS3 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide.

Molecular Properties

Compound NameN-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide
PubChem CID716822
Molecular FormulaC10H8F3NOS3
Molecular Weight311.38 g/mol
Exact Mass310.97
IUPAC NameN-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)C1SCSCS1
InChIInChI=1S/C10H8F3NOS3/c11-5-1-2-6(8(13)7(5)12)14-9(15)10-17-3-16-4-18-10/h1-2,10H,3-4H2,(H,14,15)
InChIKeyWJVATDFVZBPVIB-UHFFFAOYSA-N
XLogP3.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,3,4-trifluorophenyl)thiolane-2-carboxamide
CID 110865134
1-N-(2,6-difluorophenyl)-2-N-(2,3,4-trifluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109144245
3-oxo-N-(2,3,4-trifluorophenyl)cyclopentane-1-carboxamide
CID 171323930
N-(2,3,4-trifluorophenyl)carbamoyl chloride
CID 135378895
(1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50938516
1-N-tert-butyl-2-N-(2,3,4-trifluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109139689
2-(azetidin-3-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 64617943
N-(2,3,4-trifluorophenyl)azepane-1-carboxamide
CID 47193814
methyl 4-[(2,3,4-trifluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 110754252
2-N-cycloheptyl-1-N-(2,3,4-trifluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109139804
3,5-dimethyl-N-(2,3,4-trifluorophenyl)piperidine-1-carboxamide
CID 108892509
1-N-phenyl-4-N-(2,3,4-trifluorophenyl)piperidine-1,4-dicarboxamide
CID 113008926

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide?
The IUPAC name of N-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide (CID 716822) is N-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide.
What is the SMILES notation for N-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide?
The canonical SMILES for N-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide is O=C(Nc1ccc(F)c(F)c1F)C1SCSCS1.
What is the InChIKey of N-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide?
The InChIKey is WJVATDFVZBPVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NOS3/c11-5-1-2-6(8(13)7(5)12)14-9(15)10-17-3-16-4-18-10/h1-2,10H,3-4H2,(H,14,15).
What are the key properties of N-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide?
N-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4-trifluorophenyl)-1,3,5-trithiane-2-carboxamide is sourced from PubChem (CID 716822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).