4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide

C15H13FN2OS — CID 82179496

IUPAC4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide
SMILESNC(=S)Cc1ccc(C(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C15H13FN2OS/c16-12-2-1-3-13(9-12)18-15(19)11-6-4-10(5-7-11)8-14(17)20/h1-7,9H,8H2,(H2,17,20)(H,18,19)
InChIKeyFHQATIAYSNFIKN-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.91
Rot. Bonds4

About 4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide

4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide (PubChem CID 82179496) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide
PubChem CID82179496
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide
SMILESNC(=S)Cc1ccc(C(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C15H13FN2OS/c16-12-2-1-3-13(9-12)18-15(19)11-6-4-10(5-7-11)8-14(17)20/h1-7,9H,8H2,(H2,17,20)(H,18,19)
InChIKeyFHQATIAYSNFIKN-UHFFFAOYSA-N
XLogP2.91
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.91
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

4-(2-amino-2-sulfanylideneethyl)-N-phenylbenzamide
CID 82179511
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2-(3-fluorophenyl)acetamide
CID 62303729
4-(acetamidomethyl)-N-(3-fluorophenyl)benzamide
CID 18194975
N-(3-fluorophenyl)-4-(methylamino)benzamide
CID 62166900
N-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 19062870
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide
CID 62301577
4-N-(3-fluorophenyl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049444
methyl 4-[(3-fluorophenyl)carbamoyl]benzoate
CID 9412634
3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide
CID 82179523
3-(2-amino-2-sulfanylideneethyl)-N-(3-chlorophenyl)benzamide
CID 82179528
4-N-(3,4-dimethylphenyl)-1-N-(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049648
4-N-(2-fluorophenyl)-1-N-(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049881

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide?
The IUPAC name of 4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide (CID 82179496) is 4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide.
What is the SMILES notation for 4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide?
The canonical SMILES for 4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide is NC(=S)Cc1ccc(C(=O)Nc2cccc(F)c2)cc1.
What is the InChIKey of 4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide?
The InChIKey is FHQATIAYSNFIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2OS/c16-12-2-1-3-13(9-12)18-15(19)11-6-4-10(5-7-11)8-14(17)20/h1-7,9H,8H2,(H2,17,20)(H,18,19).
What are the key properties of 4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide?
4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide has a molecular weight of 288.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide is sourced from PubChem (CID 82179496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).