3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide

C10H8BrF3N2OS — CID 65491424

IUPAC3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8BrF3N2OS/c11-6-1-5(10(12,13)14)2-7(3-6)16-9(17)4-8(15)18/h1-3H,4H2,(H2,15,18)(H,16,17)
InChIKeyLLZITNXDPTZFOJ-UHFFFAOYSA-N
MW341.15 g/mol
LogP3.08
Rot. Bonds3

About 3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide

3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide (PubChem CID 65491424) has the molecular formula C10H8BrF3N2OS and a molecular weight of 341.15 g/mol. Its IUPAC name is 3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
PubChem CID65491424
Molecular FormulaC10H8BrF3N2OS
Molecular Weight341.15 g/mol
Exact Mass339.95
IUPAC Name3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8BrF3N2OS/c11-6-1-5(10(12,13)14)2-7(3-6)16-9(17)4-8(15)18/h1-3H,4H2,(H2,15,18)(H,16,17)
InChIKeyLLZITNXDPTZFOJ-UHFFFAOYSA-N
XLogP3.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 65490995
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N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide
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1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea
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1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea
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CID 65490452
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]propanamide
CID 65490818
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 103430139
N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10278732
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
1-(aminomethyl)-N-[3-bromo-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 115453437
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 65491406

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide (CID 65491424) is 3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide is NC(=S)CC(=O)Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide?
The InChIKey is LLZITNXDPTZFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2OS/c11-6-1-5(10(12,13)14)2-7(3-6)16-9(17)4-8(15)18/h1-3H,4H2,(H2,15,18)(H,16,17).
What are the key properties of 3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide?
3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide has a molecular weight of 341.15 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide is sourced from PubChem (CID 65491424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).