N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

C19H15F4N5OS2 — CID 158243478

IUPACN-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NCCc2ccc(C(F)(F)F)cc2F)cc1)c1csnn1
InChIInChI=1S/C19H15F4N5OS2/c20-15-9-12(19(21,22)23)2-1-11(15)7-8-24-18(30)26-14-5-3-13(4-6-14)25-17(29)16-10-31-28-27-16/h1-6,9-10H,7-8H2,(H,25,29)(H2,24,26,30)
InChIKeyGFVLDNNOUZNBKO-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.48
Rot. Bonds6

About N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (PubChem CID 158243478) has the molecular formula C19H15F4N5OS2 and a molecular weight of 469.49 g/mol. Its IUPAC name is N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
PubChem CID158243478
Molecular FormulaC19H15F4N5OS2
Molecular Weight469.49 g/mol
Exact Mass469.07
IUPAC NameN-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NCCc2ccc(C(F)(F)F)cc2F)cc1)c1csnn1
InChIInChI=1S/C19H15F4N5OS2/c20-15-9-12(19(21,22)23)2-1-11(15)7-8-24-18(30)26-14-5-3-13(4-6-14)25-17(29)16-10-31-28-27-16/h1-6,9-10H,7-8H2,(H,25,29)(H2,24,26,30)
InChIKeyGFVLDNNOUZNBKO-UHFFFAOYSA-N
XLogP4.48
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10184621
N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10117869
N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10278732
N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10184251
N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
CID 57233891
N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57088566
N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide
CID 10135570
N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
CID 90830649
1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea
CID 157454231
N-(4-ethylphenyl)thiadiazole-4-carboxamide
CID 1454928
N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57284726
1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3766873

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (CID 158243478) is N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide is O=C(Nc1ccc(NC(=S)NCCc2ccc(C(F)(F)F)cc2F)cc1)c1csnn1.
What is the InChIKey of N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The InChIKey is GFVLDNNOUZNBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5OS2/c20-15-9-12(19(21,22)23)2-1-11(15)7-8-24-18(30)26-14-5-3-13(4-6-14)25-17(29)16-10-31-28-27-16/h1-6,9-10H,7-8H2,(H,25,29)(H2,24,26,30).
What are the key properties of N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 158243478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).