N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide

C17H11BrF3N5OS2 — CID 10278732

IUPACN-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cc(Br)cc(C(F)(F)F)c2)cc1)c1csnn1
InChIInChI=1S/C17H11BrF3N5OS2/c18-10-5-9(17(19,20)21)6-13(7-10)24-16(28)23-12-3-1-11(2-4-12)22-15(27)14-8-29-26-25-14/h1-8H,(H,22,27)(H2,23,24,28)
InChIKeyGQFPPTDVHZMIMB-UHFFFAOYSA-N
MW502.34 g/mol
LogP5.38
Rot. Bonds4

About N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide

N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide (PubChem CID 10278732) has the molecular formula C17H11BrF3N5OS2 and a molecular weight of 502.34 g/mol. Its IUPAC name is N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
PubChem CID10278732
Molecular FormulaC17H11BrF3N5OS2
Molecular Weight502.34 g/mol
Exact Mass500.95
IUPAC NameN-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cc(Br)cc(C(F)(F)F)c2)cc1)c1csnn1
InChIInChI=1S/C17H11BrF3N5OS2/c18-10-5-9(17(19,20)21)6-13(7-10)24-16(28)23-12-3-1-11(2-4-12)22-15(27)14-8-29-26-25-14/h1-8H,(H,22,27)(H2,23,24,28)
InChIKeyGQFPPTDVHZMIMB-UHFFFAOYSA-N
XLogP5.38
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.34
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 115662379
N-[4-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10184251
N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 158243478
N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 57124041
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
3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 65491424
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-(dimethylamino)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57246907
N-[3-bromo-5-(trifluoromethyl)phenyl]benzamide
CID 65490452
N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57052154

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide (CID 10278732) is N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide is O=C(Nc1ccc(NC(=S)Nc2cc(Br)cc(C(F)(F)F)c2)cc1)c1csnn1.
What is the InChIKey of N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The InChIKey is GQFPPTDVHZMIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3N5OS2/c18-10-5-9(17(19,20)21)6-13(7-10)24-16(28)23-12-3-1-11(2-4-12)22-15(27)14-8-29-26-25-14/h1-8H,(H,22,27)(H2,23,24,28).
What are the key properties of N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide?
N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide has a molecular weight of 502.34 g/mol, XLogP of 5.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 10278732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).