3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide

C15H12ClFN2OS — CID 62878073

IUPAC3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide
SMILESNC(=S)C(C(=O)Nc1cccc(Cl)c1F)c1ccccc1
InChIInChI=1S/C15H12ClFN2OS/c16-10-7-4-8-11(13(10)17)19-15(20)12(14(18)21)9-5-2-1-3-6-9/h1-8,12H,(H2,18,21)(H,19,20)
InChIKeyNXMZACIZURSBOO-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.49
Rot. Bonds4

About 3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide

3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide (PubChem CID 62878073) has the molecular formula C15H12ClFN2OS and a molecular weight of 322.79 g/mol. Its IUPAC name is 3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide
PubChem CID62878073
Molecular FormulaC15H12ClFN2OS
Molecular Weight322.79 g/mol
Exact Mass322.03
IUPAC Name3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide
SMILESNC(=S)C(C(=O)Nc1cccc(Cl)c1F)c1ccccc1
InChIInChI=1S/C15H12ClFN2OS/c16-10-7-4-8-11(13(10)17)19-15(20)12(14(18)21)9-5-2-1-3-6-9/h1-8,12H,(H2,18,21)(H,19,20)
InChIKeyNXMZACIZURSBOO-UHFFFAOYSA-N
XLogP3.49
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.49
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

2-amino-N-(3-chloro-2-fluorophenyl)-2-phenylacetamide
CID 43123024
(3-chloro-2-fluorophenyl)urea
CID 28969166
3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 107605681
N-(3-chloro-2-fluorophenyl)-2-cyano-2-phenylacetamide
CID 62877359
3-amino-N-(2-methoxyphenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877208
3-(3-chloro-2-methylanilino)-3-oxo-2-phenylpropanoic acid
CID 175133979
3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877034
(2R)-N-(2,3-dichlorophenyl)-2-phenylpropanamide
CID 97038158
2-amino-N-(2,3-difluorophenyl)-2-phenylacetamide
CID 61077017
3-amino-N-(3-chloro-2-fluorophenyl)propanamide
CID 28969296
2-[2-[(3-chloro-2-fluoroanilino)methyl]phenyl]acetic acid
CID 115461558
(2S)-2-amino-N-(3-chloro-2-fluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 61148914

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide (CID 62878073) is 3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide is NC(=S)C(C(=O)Nc1cccc(Cl)c1F)c1ccccc1.
What is the InChIKey of 3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide?
The InChIKey is NXMZACIZURSBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2OS/c16-10-7-4-8-11(13(10)17)19-15(20)12(14(18)21)9-5-2-1-3-6-9/h1-8,12H,(H2,18,21)(H,19,20).
What are the key properties of 3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide?
3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide has a molecular weight of 322.79 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 62878073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).