N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

C19H15F4N5OS3 — CID 10117869

IUPACN-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NCCSc2cc(C(F)(F)F)ccc2F)cc1)c1csnn1
InChIInChI=1S/C19H15F4N5OS3/c20-14-6-1-11(19(21,22)23)9-16(14)31-8-7-24-18(30)26-13-4-2-12(3-5-13)25-17(29)15-10-32-28-27-15/h1-6,9-10H,7-8H2,(H,25,29)(H2,24,26,30)
InChIKeySUTZCOXPZNLLMB-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.03
Rot. Bonds7

About N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (PubChem CID 10117869) has the molecular formula C19H15F4N5OS3 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
PubChem CID10117869
Molecular FormulaC19H15F4N5OS3
Molecular Weight501.56 g/mol
Exact Mass501.04
IUPAC NameN-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NCCSc2cc(C(F)(F)F)ccc2F)cc1)c1csnn1
InChIInChI=1S/C19H15F4N5OS3/c20-14-6-1-11(19(21,22)23)9-16(14)31-8-7-24-18(30)26-13-4-2-12(3-5-13)25-17(29)15-10-32-28-27-15/h1-6,9-10H,7-8H2,(H,25,29)(H2,24,26,30)
InChIKeySUTZCOXPZNLLMB-UHFFFAOYSA-N
XLogP5.03
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 158243478
N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10184621
N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10278732
N-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
CID 57233891
N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide
CID 10135570
N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10184251
N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57284726
N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
CID 90830649
N-[4-[2-[4-(dimethylamino)-3-methylphenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57088566
N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]thiadiazole-4-carboxamide
CID 4584857
N-(4-ethylphenyl)thiadiazole-4-carboxamide
CID 1454928
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100599441

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (CID 10117869) is N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide is O=C(Nc1ccc(NC(=S)NCCSc2cc(C(F)(F)F)ccc2F)cc1)c1csnn1.
What is the InChIKey of N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The InChIKey is SUTZCOXPZNLLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5OS3/c20-14-6-1-11(19(21,22)23)9-16(14)31-8-7-24-18(30)26-13-4-2-12(3-5-13)25-17(29)15-10-32-28-27-15/h1-6,9-10H,7-8H2,(H,25,29)(H2,24,26,30).
What are the key properties of N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 10117869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).