N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide

C15H12F2N2OS — CID 61121577

IUPACN-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide
SMILESNC(=S)C(NC(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C15H12F2N2OS/c16-11-7-6-10(8-12(11)17)15(20)19-13(14(18)21)9-4-2-1-3-5-9/h1-8,13H,(H2,18,21)(H,19,20)
InChIKeyIZQVEXZHYFSIDR-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.72
Rot. Bonds4

About N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide

N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide (PubChem CID 61121577) has the molecular formula C15H12F2N2OS and a molecular weight of 306.34 g/mol. Its IUPAC name is N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide
PubChem CID61121577
Molecular FormulaC15H12F2N2OS
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC NameN-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide
SMILESNC(=S)C(NC(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C15H12F2N2OS/c16-11-7-6-10(8-12(11)17)15(20)19-13(14(18)21)9-4-2-1-3-5-9/h1-8,13H,(H2,18,21)(H,19,20)
InChIKeyIZQVEXZHYFSIDR-UHFFFAOYSA-N
XLogP2.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.72
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

N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide
CID 107938931
N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide
CID 102921830
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]-2-phenylacetic acid
CID 30045725
2-[(3-bromo-4-fluorobenzoyl)amino]-2-phenylacetic acid
CID 103790488
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-6-methylpyridine-3-carboxamide
CID 61121780
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-5-fluoro-2-hydroxybenzamide
CID 115298723
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide
CID 81481274
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 97014635
N-(2-carbamothioylphenyl)-3,4-difluorobenzamide
CID 24701990
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
3-amino-4-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 39359588

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide?
The IUPAC name of N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide (CID 61121577) is N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide.
What is the SMILES notation for N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide?
The canonical SMILES for N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide is NC(=S)C(NC(=O)c1ccc(F)c(F)c1)c1ccccc1.
What is the InChIKey of N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide?
The InChIKey is IZQVEXZHYFSIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2OS/c16-11-7-6-10(8-12(11)17)15(20)19-13(14(18)21)9-4-2-1-3-5-9/h1-8,13H,(H2,18,21)(H,19,20).
What are the key properties of N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide?
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide has a molecular weight of 306.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide is sourced from PubChem (CID 61121577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).