N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide

C13H11BrN2OS2 — CID 107961757

IUPACN-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide
SMILESNC(=S)Cc1ccc(NC(=O)c2csc(Br)c2)cc1
InChIInChI=1S/C13H11BrN2OS2/c14-11-6-9(7-19-11)13(17)16-10-3-1-8(2-4-10)5-12(15)18/h1-4,6-7H,5H2,(H2,15,18)(H,16,17)
InChIKeyREZTXNZVDLQLHM-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.59
Rot. Bonds4

About N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide

N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide (PubChem CID 107961757) has the molecular formula C13H11BrN2OS2 and a molecular weight of 355.28 g/mol. Its IUPAC name is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide
PubChem CID107961757
Molecular FormulaC13H11BrN2OS2
Molecular Weight355.28 g/mol
Exact Mass353.95
IUPAC NameN-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide
SMILESNC(=S)Cc1ccc(NC(=O)c2csc(Br)c2)cc1
InChIInChI=1S/C13H11BrN2OS2/c14-11-6-9(7-19-11)13(17)16-10-3-1-8(2-4-10)5-12(15)18/h1-4,6-7H,5H2,(H2,15,18)(H,16,17)
InChIKeyREZTXNZVDLQLHM-UHFFFAOYSA-N
XLogP3.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[4-(chloromethyl)phenyl]thiophene-3-carboxamide
CID 107966029
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide
CID 62301577
5-bromo-N-(4-chlorophenyl)thiophene-3-carboxamide
CID 43424533
4-(2-amino-2-sulfanylideneethyl)-N-phenylbenzamide
CID 82179511
5-bromo-N-(4-pentylphenyl)thiophene-3-carboxamide
CID 63524950
4-(2-amino-2-sulfanylideneethyl)-N-(4-hydroxyphenyl)benzamide
CID 82179485
N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide
CID 107963980
5-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]thiophene-3-carboxamide
CID 37436093
3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide
CID 82179523
5-bromo-N-[4-(diethylcarbamoyl)phenyl]thiophene-3-carboxamide
CID 94042730
5-bromo-N-(3-bromo-4-methoxyphenyl)thiophene-3-carboxamide
CID 63999218
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2-methylpyridine-4-carboxamide
CID 106753009

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide?
The IUPAC name of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide (CID 107961757) is N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide is NC(=S)Cc1ccc(NC(=O)c2csc(Br)c2)cc1.
What is the InChIKey of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide?
The InChIKey is REZTXNZVDLQLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS2/c14-11-6-9(7-19-11)13(17)16-10-3-1-8(2-4-10)5-12(15)18/h1-4,6-7H,5H2,(H2,15,18)(H,16,17).
What are the key properties of N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide?
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide has a molecular weight of 355.28 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-5-bromothiophene-3-carboxamide is sourced from PubChem (CID 107961757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).