N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide

C10H13BrN2OS2 — CID 107961729

IUPACN-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide
SMILESCCN(CCC(N)=S)C(=O)c1csc(Br)c1
InChIInChI=1S/C10H13BrN2OS2/c1-2-13(4-3-9(12)15)10(14)7-5-8(11)16-6-7/h5-6H,2-4H2,1H3,(H2,12,15)
InChIKeyDZOVRPLWJQYINL-UHFFFAOYSA-N
MW321.27 g/mol
LogP2.65
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide (PubChem CID 107961729) has the molecular formula C10H13BrN2OS2 and a molecular weight of 321.27 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide
PubChem CID107961729
Molecular FormulaC10H13BrN2OS2
Molecular Weight321.27 g/mol
Exact Mass319.97
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide
SMILESCCN(CCC(N)=S)C(=O)c1csc(Br)c1
InChIInChI=1S/C10H13BrN2OS2/c1-2-13(4-3-9(12)15)10(14)7-5-8(11)16-6-7/h5-6H,2-4H2,1H3,(H2,12,15)
InChIKeyDZOVRPLWJQYINL-UHFFFAOYSA-N
XLogP2.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 52.65
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

5-Bromo-N-(2-(dimethylamino)-2-oxoethyl)-N-methylthiophene-3-carboxamide
CID 43424492
N-(2-amino-2-oxoethyl)-5-bromo-N-methylthiophene-3-carboxamide
CID 43612157
5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylthiophene-3-carboxamide
CID 60739920
N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 72047722
5-bromo-N-methylthiophene-3-carboxamide
CID 40012441
5-bromo-N-propylthiophene-3-carboxamide
CID 40012378
3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide
CID 38638540
5-Bromo-N-methyl-N-(2-(methylamino)-2-oxoethyl)thiophene-3-carboxamide
CID 43424491
5-bromo-N-(cyclopentylmethyl)thiophene-3-carboxamide
CID 39210190
5-bromo-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 43424514
5-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 54878193
5-bromo-N-propyl-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 54942221

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide (CID 107961729) is N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide is CCN(CCC(N)=S)C(=O)c1csc(Br)c1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide?
The InChIKey is DZOVRPLWJQYINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS2/c1-2-13(4-3-9(12)15)10(14)7-5-8(11)16-6-7/h5-6H,2-4H2,1H3,(H2,12,15).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide has a molecular weight of 321.27 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide is sourced from PubChem (CID 107961729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).