N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide

C15H12BrClN2OS — CID 107938931

IUPACN-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide
SMILESNC(=S)C(NC(=O)c1cc(Cl)cc(Br)c1)c1ccccc1
InChIInChI=1S/C15H12BrClN2OS/c16-11-6-10(7-12(17)8-11)15(20)19-13(14(18)21)9-4-2-1-3-5-9/h1-8,13H,(H2,18,21)(H,19,20)
InChIKeyICTQNNMSOGKIFI-UHFFFAOYSA-N
MW383.70 g/mol
LogP3.86
Rot. Bonds4

About N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide

N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide (PubChem CID 107938931) has the molecular formula C15H12BrClN2OS and a molecular weight of 383.70 g/mol. Its IUPAC name is N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide.

Molecular Properties

Compound NameN-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide
PubChem CID107938931
Molecular FormulaC15H12BrClN2OS
Molecular Weight383.70 g/mol
Exact Mass381.95
IUPAC NameN-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide
SMILESNC(=S)C(NC(=O)c1cc(Cl)cc(Br)c1)c1ccccc1
InChIInChI=1S/C15H12BrClN2OS/c16-11-6-10(7-12(17)8-11)15(20)19-13(14(18)21)9-4-2-1-3-5-9/h1-8,13H,(H2,18,21)(H,19,20)
InChIKeyICTQNNMSOGKIFI-UHFFFAOYSA-N
XLogP3.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 53.86
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

(2S)-2-[(3-bromo-5-chlorobenzoyl)amino]-2-phenylacetic acid
CID 107938356
(2R)-2-[(3,5-dibromobenzoyl)amino]-2-phenylacetic acid
CID 107971317
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide
CID 61121577
N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide
CID 102921830
3-bromo-5-chloro-N-(2-phenylpropyl)benzamide
CID 107951717
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide
CID 107938934
5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 107937702
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-6-methylpyridine-3-carboxamide
CID 61121780
(2R)-2-[(3-bromo-5-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107938205
methyl (2R)-2-[(3-bromobenzoyl)amino]-2-phenylacetate
CID 40541065
3-bromo-5-chloro-N-phenylmethoxybenzamide
CID 103826514
3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid
CID 107938291

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide?
The IUPAC name of N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide (CID 107938931) is N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide.
What is the SMILES notation for N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide?
The canonical SMILES for N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide is NC(=S)C(NC(=O)c1cc(Cl)cc(Br)c1)c1ccccc1.
What is the InChIKey of N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide?
The InChIKey is ICTQNNMSOGKIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2OS/c16-11-6-10(7-12(17)8-11)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-bromo-5-chlorobenzamide?
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide has a molecular weight of 383.70 g/mol, XLogP of 3.86, 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-bromo-5-chlorobenzamide is sourced from PubChem (CID 107938931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).