N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide

C16H15FN2OS — CID 81481274

IUPACN-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(N)=S)c2ccccc2)c1F
InChIInChI=1S/C16H15FN2OS/c1-10-6-5-9-12(13(10)17)16(20)19-14(15(18)21)11-7-3-2-4-8-11/h2-9,14H,1H3,(H2,18,21)(H,19,20)
InChIKeyBZDXXELDMLNTFB-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.89
Rot. Bonds4

About N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide

N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide (PubChem CID 81481274) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide
PubChem CID81481274
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC NameN-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(N)=S)c2ccccc2)c1F
InChIInChI=1S/C16H15FN2OS/c1-10-6-5-9-12(13(10)17)16(20)19-14(15(18)21)11-7-3-2-4-8-11/h2-9,14H,1H3,(H2,18,21)(H,19,20)
InChIKeyBZDXXELDMLNTFB-UHFFFAOYSA-N
XLogP2.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.89
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-hydroxy-2-methylbenzamide
CID 82809158
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-methylfuran-3-carboxamide
CID 61119424
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-5-fluoro-2-hydroxybenzamide
CID 115298723
2-fluoro-N-(3-hydroxy-1-phenylpropyl)-3-methylbenzamide
CID 75496576
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylfuran-2-carboxamide
CID 61119426
(2S)-2-[(2,3-dimethylbenzoyl)amino]-2-phenylacetic acid
CID 30123282
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide
CID 61121577
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-6-methylpyridine-3-carboxamide
CID 61121780
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 66157151
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
N-(4-amino-3-methylbutan-2-yl)-2-fluoro-3-methylbenzamide
CID 113485144
N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide
CID 102921830

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide?
The IUPAC name of N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide (CID 81481274) is N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide.
What is the SMILES notation for N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide?
The canonical SMILES for N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide is Cc1cccc(C(=O)NC(C(N)=S)c2ccccc2)c1F.
What is the InChIKey of N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide?
The InChIKey is BZDXXELDMLNTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-10-6-5-9-12(13(10)17)16(20)19-14(15(18)21)11-7-3-2-4-8-11/h2-9,14H,1H3,(H2,18,21)(H,19,20).
What are the key properties of N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide?
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide has a molecular weight of 302.37 g/mol, XLogP of 2.89, 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)-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 81481274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).