N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide

C13H10Br2N2O2S2 — CID 80534574

IUPACN-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide
SMILESNC(=S)COc1cccc(NC(=O)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C13H10Br2N2O2S2/c14-9-5-10(21-12(9)15)13(18)17-7-2-1-3-8(4-7)19-6-11(16)20/h1-5H,6H2,(H2,16,20)(H,17,18)
InChIKeyGEUFVYGOHHWXSF-UHFFFAOYSA-N
MW450.18 g/mol
LogP4.19
Rot. Bonds5

About N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide

N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide (PubChem CID 80534574) has the molecular formula C13H10Br2N2O2S2 and a molecular weight of 450.18 g/mol. Its IUPAC name is N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide
PubChem CID80534574
Molecular FormulaC13H10Br2N2O2S2
Molecular Weight450.18 g/mol
Exact Mass447.86
IUPAC NameN-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide
SMILESNC(=S)COc1cccc(NC(=O)c2cc(Br)c(Br)s2)c1
InChIInChI=1S/C13H10Br2N2O2S2/c14-9-5-10(21-12(9)15)13(18)17-7-2-1-3-8(4-7)19-6-11(16)20/h1-5H,6H2,(H2,16,20)(H,17,18)
InChIKeyGEUFVYGOHHWXSF-UHFFFAOYSA-N
XLogP4.19
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.18
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibromo-N-(4-carbamoylphenyl)thiophene-2-carboxamide
CID 4843233
N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-2-methylfuran-3-carboxamide
CID 43369436
N-[3-(2-amino-2-oxoethoxy)phenyl]thiophene-2-carboxamide
CID 46529043
N-[4-(2-amino-2-oxoethyl)phenyl]-4,5-dibromothiophene-2-carboxamide
CID 39280552
4,5-dibromo-N-(3-bromo-4-methoxyphenyl)thiophene-2-carboxamide
CID 80536511
N-(4-aminophenyl)-4,5-dibromothiophene-2-carboxamide
CID 78984489
N-[3-(2-amino-2-oxoethoxy)phenyl]-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80625856
N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]octanamide
CID 43369412
N-[3-(2-amino-2-oxoethoxy)phenyl]-5-(4-chlorophenyl)thiophene-2-carboxamide
CID 18155395
4,5-dibromo-N-[3-(chloromethyl)-4-ethoxyphenyl]thiophene-2-carboxamide
CID 114302887
4,5-dibromo-N-(3,4-dimethylphenyl)thiophene-2-carboxamide
CID 54557430
4,5-dibromo-N-(2-methoxy-4-pyridinyl)thiophene-2-carboxamide
CID 112739550

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide?
The IUPAC name of N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide (CID 80534574) is N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide is NC(=S)COc1cccc(NC(=O)c2cc(Br)c(Br)s2)c1.
What is the InChIKey of N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide?
The InChIKey is GEUFVYGOHHWXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O2S2/c14-9-5-10(21-12(9)15)13(18)17-7-2-1-3-8(4-7)19-6-11(16)20/h1-5H,6H2,(H2,16,20)(H,17,18).
What are the key properties of N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide?
N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide has a molecular weight of 450.18 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4,5-dibromothiophene-2-carboxamide is sourced from PubChem (CID 80534574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).