N-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide

C17H16Br2N2O2S2 — CID 158530203

IUPACN-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide
SMILESCSC(=NC(=O)c1ccc(Br)cc1)SC.NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNOS2.C7H6BrNO/c1-14-10(15-2)12-9(13)7-3-5-8(11)6-4-7;8-6-3-1-5(2-4-6)7(9)10/h3-6H,1-2H3;1-4H,(H2,9,10)
InChIKeyHNGSWOXMNSCKCM-UHFFFAOYSA-N
MW504.27 g/mol
LogP5.22
Rot. Bonds2

About N-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide

N-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide (PubChem CID 158530203) has the molecular formula C17H16Br2N2O2S2 and a molecular weight of 504.27 g/mol. Its IUPAC name is N-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide.

Molecular Properties

Compound NameN-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide
PubChem CID158530203
Molecular FormulaC17H16Br2N2O2S2
Molecular Weight504.27 g/mol
Exact Mass501.90
IUPAC NameN-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide
SMILESCSC(=NC(=O)c1ccc(Br)cc1)SC.NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNOS2.C7H6BrNO/c1-14-10(15-2)12-9(13)7-3-5-8(11)6-4-7;8-6-3-1-5(2-4-6)7(9)10/h3-6H,1-2H3;1-4H,(H2,9,10)
InChIKeyHNGSWOXMNSCKCM-UHFFFAOYSA-N
XLogP5.22
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.27
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[bis(methylsulfanyl)methylidene]pyridine-4-carboxamide
CID 14144797
4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549771
(4-bromophenyl)methyl-(4-carbamoylphenyl)-methylsulfanium
CID 101354414
4-[(4-bromophenyl)methylsulfanyl]benzamide
CID 101354416
4-[2-(4-bromophenyl)sulfanylpropanoylamino]benzamide
CID 16554795
4-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]benzamide
CID 7785394
4-aminobenzamide;methanol
CID 144801245
potassium;benzene-1,4-dicarboxamide;hydride
CID 174539787
4-bromobenzoic acid;copper
CID 67824318
methyl 4-bromobenzenecarbodithioate
CID 14982611
4-bromo-2-methylsulfanylbenzamide
CID 154647138
4-bromo-N-(4-bromophenyl)iminobenzamide
CID 12065809

Frequently Asked Questions

What is the IUPAC name of N-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide?
The IUPAC name of N-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide (CID 158530203) is N-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide.
What is the SMILES notation for N-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide?
The canonical SMILES for N-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide is CSC(=NC(=O)c1ccc(Br)cc1)SC.NC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide?
The InChIKey is HNGSWOXMNSCKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNOS2.C7H6BrNO/c1-14-10(15-2)12-9(13)7-3-5-8(11)6-4-7;8-6-3-1-5(2-4-6)7(9)10/h3-6H,1-2H3;1-4H,(H2,9,10).
What are the key properties of N-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide?
N-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide has a molecular weight of 504.27 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide is sourced from PubChem (CID 158530203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).