N-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide

C11H7F3N4OS2 — CID 1475499

IUPACN-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide
SMILESO=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1csnn1
InChIInChI=1S/C11H7F3N4OS2/c12-11(13,14)6-1-3-7(4-2-6)15-10(20)16-9(19)8-5-21-18-17-8/h1-5H,(H2,15,16,19,20)
InChIKeyQWCABAZTVBRKEU-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.68
Rot. Bonds2

About N-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide

N-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide (PubChem CID 1475499) has the molecular formula C11H7F3N4OS2 and a molecular weight of 332.33 g/mol. Its IUPAC name is N-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide
PubChem CID1475499
Molecular FormulaC11H7F3N4OS2
Molecular Weight332.33 g/mol
Exact Mass332.00
IUPAC NameN-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide
SMILESO=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1csnn1
InChIInChI=1S/C11H7F3N4OS2/c12-11(13,14)6-1-3-7(4-2-6)15-10(20)16-9(19)8-5-21-18-17-8/h1-5H,(H2,15,16,19,20)
InChIKeyQWCABAZTVBRKEU-UHFFFAOYSA-N
XLogP2.68
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide (CID 1475499) is N-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide is O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1csnn1.
What is the InChIKey of N-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide?
The InChIKey is QWCABAZTVBRKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4OS2/c12-11(13,14)6-1-3-7(4-2-6)15-10(20)16-9(19)8-5-21-18-17-8/h1-5H,(H2,15,16,19,20).
What are the key properties of N-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide?
N-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide has a molecular weight of 332.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(trifluoromethyl)phenyl]carbamothioyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 1475499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).