N-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide

C13H9F3N2OS — CID 82055428

IUPACN-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(=S)[nH]c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H9F3N2OS/c14-13(15,16)9-3-1-8(2-4-9)12(19)18-10-5-6-11(20)17-7-10/h1-7H,(H,17,20)(H,18,19)
InChIKeyQIMDNRGOODOXLL-UHFFFAOYSA-N
MW298.29 g/mol
LogP4.02
Rot. Bonds2

About N-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide

N-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 82055428) has the molecular formula C13H9F3N2OS and a molecular weight of 298.29 g/mol. Its IUPAC name is N-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID82055428
Molecular FormulaC13H9F3N2OS
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC NameN-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(=S)[nH]c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H9F3N2OS/c14-13(15,16)9-3-1-8(2-4-9)12(19)18-10-5-6-11(20)17-7-10/h1-7H,(H,17,20)(H,18,19)
InChIKeyQIMDNRGOODOXLL-UHFFFAOYSA-N
XLogP4.02
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 54.02
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

N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
4-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 4880235
N-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 9400205
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
4-[(4-fluorophenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26667215
N-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)benzamide
CID 103789776
N-(3,5-dibromo-4-hydroxyphenyl)-4-(trifluoromethyl)benzamide
CID 25222880
N-[3,5-bis(trifluoromethyl)phenyl]-4-iodobenzamide
CID 94844570
N-[4-(trifluoromethyl)phenyl]-2H-benzotriazole-5-carboxamide
CID 29406369
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
N-(6-chloro-3-pyridinyl)-4-(trifluoromethyl)benzamide
CID 3719290
N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)benzamide
CID 2083480

Frequently Asked Questions

What is the IUPAC name of N-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide (CID 82055428) is N-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide is O=C(Nc1ccc(=S)[nH]c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is QIMDNRGOODOXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2OS/c14-13(15,16)9-3-1-8(2-4-9)12(19)18-10-5-6-11(20)17-7-10/h1-7H,(H,17,20)(H,18,19).
What are the key properties of N-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide?
N-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 298.29 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-sulfanylidene-1H-pyridin-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 82055428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).