3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide

C10H12F3N3OS — CID 113228248

IUPAC3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESNc1cc(N)cc(C(=O)NCCSC(F)(F)F)c1
InChIInChI=1S/C10H12F3N3OS/c11-10(12,13)18-2-1-16-9(17)6-3-7(14)5-8(15)4-6/h3-5H,1-2,14-15H2,(H,16,17)
InChIKeyZSXZPUQSSZEJSJ-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.83
Rot. Bonds4

About 3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide

3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (PubChem CID 113228248) has the molecular formula C10H12F3N3OS and a molecular weight of 279.29 g/mol. Its IUPAC name is 3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
PubChem CID113228248
Molecular FormulaC10H12F3N3OS
Molecular Weight279.29 g/mol
Exact Mass279.07
IUPAC Name3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESNc1cc(N)cc(C(=O)NCCSC(F)(F)F)c1
InChIInChI=1S/C10H12F3N3OS/c11-10(12,13)18-2-1-16-9(17)6-3-7(14)5-8(15)4-6/h3-5H,1-2,14-15H2,(H,16,17)
InChIKeyZSXZPUQSSZEJSJ-UHFFFAOYSA-N
XLogP1.83
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-4-carboxamide
CID 106433006
3,5-diamino-N-propylbenzamide
CID 20701636
4-amino-1-ethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide
CID 106425287
2-chloro-6-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-4-carboxamide
CID 104952363
3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 104627726
4-amino-1-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide
CID 106425327
3-amino-5-chloro-N-(4,4,4-trifluorobutyl)benzamide
CID 113326593
4-amino-6-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyridine-3-carboxamide
CID 114188312
5-amino-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide
CID 106432190
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432498
3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103873119
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432507

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The IUPAC name of 3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (CID 113228248) is 3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The canonical SMILES for 3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is Nc1cc(N)cc(C(=O)NCCSC(F)(F)F)c1.
What is the InChIKey of 3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The InChIKey is ZSXZPUQSSZEJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3OS/c11-10(12,13)18-2-1-16-9(17)6-3-7(14)5-8(15)4-6/h3-5H,1-2,14-15H2,(H,16,17).
What are the key properties of 3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide has a molecular weight of 279.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 113228248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).