N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide

C14H11F3N2OS — CID 14510226

IUPACN-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide
SMILESFC(F)(F)COc1cccc(NC(=S)c2ccccn2)c1
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)9-20-11-5-3-4-10(8-11)19-13(21)12-6-1-2-7-18-12/h1-8H,9H2,(H,19,21)
InChIKeyKJADTBNIHXCNFA-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.81
Rot. Bonds4

About N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide

N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide (PubChem CID 14510226) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide.

Molecular Properties

Compound NameN-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide
PubChem CID14510226
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC NameN-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide
SMILESFC(F)(F)COc1cccc(NC(=S)c2ccccn2)c1
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)9-20-11-5-3-4-10(8-11)19-13(21)12-6-1-2-7-18-12/h1-8H,9H2,(H,19,21)
InChIKeyKJADTBNIHXCNFA-UHFFFAOYSA-N
XLogP3.81
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide
CID 15592021
1-(2-hydroxyethyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 47237417
N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide
CID 154643122
(2S)-2-amino-N-[3-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 119291435
4-oxo-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 55654482
N-[3-(2,2,2-trifluoroethoxy)phenyl]formamide
CID 168653348
(2S)-2-amino-4-methyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pentanamide;hydrochloride
CID 119727329
2-methyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]quinoline-3-carboxamide
CID 86981159
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide
CID 14510247
1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 146134415
4-amino-N-[3-(2,2,2-trifluoroethoxy)phenyl]pentanamide
CID 120560452
2-[[3-(2,2,2-trifluoroethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339736

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide?
The IUPAC name of N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide (CID 14510226) is N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide.
What is the SMILES notation for N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide?
The canonical SMILES for N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide is FC(F)(F)COc1cccc(NC(=S)c2ccccn2)c1.
What is the InChIKey of N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide?
The InChIKey is KJADTBNIHXCNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c15-14(16,17)9-20-11-5-3-4-10(8-11)19-13(21)12-6-1-2-7-18-12/h1-8H,9H2,(H,19,21).
What are the key properties of N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide?
N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide has a molecular weight of 312.32 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide is sourced from PubChem (CID 14510226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).