N-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide

C10H12Br2N2OS2 — CID 114021243

IUPACN-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide
SMILESCCCN(CC(N)=S)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C10H12Br2N2OS2/c1-2-3-14(5-8(13)16)10(15)6-4-7(11)17-9(6)12/h4H,2-3,5H2,1H3,(H2,13,16)
InChIKeyKHTJVIYNKRIUPF-UHFFFAOYSA-N
MW400.16 g/mol
LogP3.41
Rot. Bonds5

About N-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide

N-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide (PubChem CID 114021243) has the molecular formula C10H12Br2N2OS2 and a molecular weight of 400.16 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide
PubChem CID114021243
Molecular FormulaC10H12Br2N2OS2
Molecular Weight400.16 g/mol
Exact Mass397.88
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide
SMILESCCCN(CC(N)=S)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C10H12Br2N2OS2/c1-2-3-14(5-8(13)16)10(15)6-4-7(11)17-9(6)12/h4H,2-3,5H2,1H3,(H2,13,16)
InChIKeyKHTJVIYNKRIUPF-UHFFFAOYSA-N
XLogP3.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.16
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)-5-bromo-4-methyl-N-propylthiophene-2-carboxamide
CID 79990343
N-[(2-aminophenyl)methyl]-2,5-dibromo-N-propylthiophene-3-carboxamide
CID 107959325
2,5-dibromo-N,N-diethylthiophene-3-carboxamide
CID 103672324
N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide
CID 107961668
2,5-dibromo-N-(3-bromopropyl)-N-ethylthiophene-3-carboxamide
CID 107966256
1-(2,5-dibromothiophen-3-yl)-2-[ethyl(propyl)amino]ethanone
CID 43795311
2,5-dibromo-N-(piperidin-3-ylmethyl)-N-propylthiophene-3-carboxamide
CID 107963808
2,5-dibromo-N-ethyl-N-(2-ethylbutyl)thiophene-3-carboxamide
CID 114021292
N-(2-amino-2-sulfanylideneethyl)-3-hydroxy-N-propylpyridine-4-carboxamide
CID 81445579
N-(2-amino-2-sulfanylideneethyl)-3-chloro-2-methyl-N-propylbenzamide
CID 107096826
2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide
CID 107961851
2,5-dibromo-N-[3-(dimethylamino)propyl]-N-methylthiophene-3-carboxamide
CID 103918751

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide (CID 114021243) is N-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide is CCCN(CC(N)=S)C(=O)c1cc(Br)sc1Br.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide?
The InChIKey is KHTJVIYNKRIUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2N2OS2/c1-2-3-14(5-8(13)16)10(15)6-4-7(11)17-9(6)12/h4H,2-3,5H2,1H3,(H2,13,16).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide?
N-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide has a molecular weight of 400.16 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide is sourced from PubChem (CID 114021243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).