N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide

C21H20F3N5OS2 — CID 10184251

IUPACN-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESCC(C)Cc1ccc(NC(=S)Nc2ccc(NC(=O)c3csnn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H20F3N5OS2/c1-12(2)9-13-3-4-16(10-17(13)21(22,23)24)27-20(31)26-15-7-5-14(6-8-15)25-19(30)18-11-32-29-28-18/h3-8,10-12H,9H2,1-2H3,(H,25,30)(H2,26,27,31)
InChIKeyILGMAYKFKCUVFY-UHFFFAOYSA-N
MW479.55 g/mol
LogP5.82
Rot. Bonds6

About N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide

N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide (PubChem CID 10184251) has the molecular formula C21H20F3N5OS2 and a molecular weight of 479.55 g/mol. Its IUPAC name is N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
PubChem CID10184251
Molecular FormulaC21H20F3N5OS2
Molecular Weight479.55 g/mol
Exact Mass479.11
IUPAC NameN-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESCC(C)Cc1ccc(NC(=S)Nc2ccc(NC(=O)c3csnn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H20F3N5OS2/c1-12(2)9-13-3-4-16(10-17(13)21(22,23)24)27-20(31)26-15-7-5-14(6-8-15)25-19(30)18-11-32-29-28-18/h3-8,10-12H,9H2,1-2H3,(H,25,30)(H2,26,27,31)
InChIKeyILGMAYKFKCUVFY-UHFFFAOYSA-N
XLogP5.82
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.82
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-[[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
CID 57233891
N-[4-[[3-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57284726
N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10278732
N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 158243478
N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57246907
N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanylethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10117869
N-(4-ethylphenyl)thiadiazole-4-carboxamide
CID 1454928
N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57052154
N-[4-[2-[2-fluoro-5-(trifluoromethyl)phenoxy]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10184621
3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid
CID 104501495
N-(2H-benzotriazol-5-yl)thiadiazole-4-carboxamide
CID 71918391
N-[4-[[(3,5-difluoro-2-methylphenyl)carbamothioylamino]methyl]phenyl]thiadiazole-4-carboxamide
CID 90830649

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide (CID 10184251) is N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide is CC(C)Cc1ccc(NC(=S)Nc2ccc(NC(=O)c3csnn3)cc2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The InChIKey is ILGMAYKFKCUVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5OS2/c1-12(2)9-13-3-4-16(10-17(13)21(22,23)24)27-20(31)26-15-7-5-14(6-8-15)25-19(30)18-11-32-29-28-18/h3-8,10-12H,9H2,1-2H3,(H,25,30)(H2,26,27,31).
What are the key properties of N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide has a molecular weight of 479.55 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 10184251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).