N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide

C15H13BrN2OS — CID 62301577

IUPACN-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide
SMILESNC(=S)Cc1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C15H13BrN2OS/c16-12-3-1-2-11(9-12)15(19)18-13-6-4-10(5-7-13)8-14(17)20/h1-7,9H,8H2,(H2,17,20)(H,18,19)
InChIKeyWYCAZYKEHDODPJ-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.53
Rot. Bonds4

About N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide

N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide (PubChem CID 62301577) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide
PubChem CID62301577
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide
SMILESNC(=S)Cc1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C15H13BrN2OS/c16-12-3-1-2-11(9-12)15(19)18-13-6-4-10(5-7-13)8-14(17)20/h1-7,9H,8H2,(H2,17,20)(H,18,19)
InChIKeyWYCAZYKEHDODPJ-UHFFFAOYSA-N
XLogP3.53
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.53
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

3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide
CID 82179523
3-bromo-N-[4-(hydroxymethyl)phenyl]benzamide
CID 64794650
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide
CID 107961757
4-(2-amino-2-sulfanylideneethyl)-N-phenylbenzamide
CID 82179511
4-(2-amino-2-sulfanylideneethyl)-N-(4-hydroxyphenyl)benzamide
CID 82179485
3-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 5233749
3-bromo-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
CID 54790995
4-[(3-bromobenzoyl)amino]benzoate
CID 6943789
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2-methylpyridine-4-carboxamide
CID 106753009
4-(2-amino-2-sulfanylideneethyl)-N-(3-fluorophenyl)benzamide
CID 82179496
3-bromo-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 2844876
3-bromo-N-pyridin-4-ylbenzamide
CID 4130300

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide?
The IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide (CID 62301577) is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide.
What is the SMILES notation for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide?
The canonical SMILES for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide is NC(=S)Cc1ccc(NC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide?
The InChIKey is WYCAZYKEHDODPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c16-12-3-1-2-11(9-12)15(19)18-13-6-4-10(5-7-13)8-14(17)20/h1-7,9H,8H2,(H2,17,20)(H,18,19).
What are the key properties of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide?
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide has a molecular weight of 349.25 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide is sourced from PubChem (CID 62301577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).