N-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide

C25H19F3N4OS2 — CID 130429752

IUPACN-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide
SMILESN#Cc1ccc(CNC(=S)c2cc(-c3ccc(OC(F)(F)F)cc3)cc(NC(=S)C3CC3)n2)cc1
InChIInChI=1S/C25H19F3N4OS2/c26-25(27,28)33-20-9-7-17(8-10-20)19-11-21(31-22(12-19)32-23(34)18-5-6-18)24(35)30-14-16-3-1-15(13-29)2-4-16/h1-4,7-12,18H,5-6,14H2,(H,30,35)(H,31,32,34)
InChIKeyCXNGLCCDUOHGTG-UHFFFAOYSA-N
MW512.58 g/mol
LogP6.13
Rot. Bonds7

About N-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide

N-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide (PubChem CID 130429752) has the molecular formula C25H19F3N4OS2 and a molecular weight of 512.58 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide
PubChem CID130429752
Molecular FormulaC25H19F3N4OS2
Molecular Weight512.58 g/mol
Exact Mass512.10
IUPAC NameN-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide
SMILESN#Cc1ccc(CNC(=S)c2cc(-c3ccc(OC(F)(F)F)cc3)cc(NC(=S)C3CC3)n2)cc1
InChIInChI=1S/C25H19F3N4OS2/c26-25(27,28)33-20-9-7-17(8-10-20)19-11-21(31-22(12-19)32-23(34)18-5-6-18)24(35)30-14-16-3-1-15(13-29)2-4-16/h1-4,7-12,18H,5-6,14H2,(H,30,35)(H,31,32,34)
InChIKeyCXNGLCCDUOHGTG-UHFFFAOYSA-N
XLogP6.13
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[N'-[(4-cyanophenyl)methyl]carbamimidoyl]-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 130429789
[6-(cyclopropanecarbonylamino)-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl] hydrogen carbonate
CID 130429797
4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzonitrile
CID 67335072
3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 162396131
(3S)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 81133538
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907147
(2S,4S)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120619401
N-[4-[[[4-(trifluoromethoxy)anilino]carbamoylamino]methyl]phenyl]cyclopropanecarboxamide
CID 30886215
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid
CID 119904247
1-cyclobutyl-N-[[4-(trifluoromethoxy)phenyl]methyl]methanamine
CID 43298477
6-(4-cyanophenoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoline-2-carboxamide
CID 118274015
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxamide
CID 56815741

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide (CID 130429752) is N-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide is N#Cc1ccc(CNC(=S)c2cc(-c3ccc(OC(F)(F)F)cc3)cc(NC(=S)C3CC3)n2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide?
The InChIKey is CXNGLCCDUOHGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4OS2/c26-25(27,28)33-20-9-7-17(8-10-20)19-11-21(31-22(12-19)32-23(34)18-5-6-18)24(35)30-14-16-3-1-15(13-29)2-4-16/h1-4,7-12,18H,5-6,14H2,(H,30,35)(H,31,32,34).
What are the key properties of N-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide?
N-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide has a molecular weight of 512.58 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-6-(cyclopropanecarbothioylamino)-4-[4-(trifluoromethoxy)phenyl]pyridine-2-carbothioamide is sourced from PubChem (CID 130429752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).