2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide

C13H14BrN3OS — CID 106033536

IUPAC2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
SMILESNc1ccc(C(=O)NCCc2ccc(Br)s2)c(N)c1
InChIInChI=1S/C13H14BrN3OS/c14-12-4-2-9(19-12)5-6-17-13(18)10-3-1-8(15)7-11(10)16/h1-4,7H,5-6,15-16H2,(H,17,18)
InChIKeyBPHJGOTYMMMHBQ-UHFFFAOYSA-N
MW340.25 g/mol
LogP2.65
Rot. Bonds4

About 2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide

2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide (PubChem CID 106033536) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
PubChem CID106033536
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
SMILESNc1ccc(C(=O)NCCc2ccc(Br)s2)c(N)c1
InChIInChI=1S/C13H14BrN3OS/c14-12-4-2-9(19-12)5-6-17-13(18)10-3-1-8(15)7-11(10)16/h1-4,7H,5-6,15-16H2,(H,17,18)
InChIKeyBPHJGOTYMMMHBQ-UHFFFAOYSA-N
XLogP2.65
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide
CID 113228249
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitrobenzamide
CID 104877746
N-[2-(5-bromothiophen-2-yl)ethyl]-2-fluoro-4-hydroxybenzamide
CID 103940156
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-fluorobenzamide
CID 106047985
4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039749
2-bromo-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzamide
CID 103773107
2-bromo-N-[2-(5-bromothiophen-2-yl)ethyl]-5-iodobenzamide
CID 114139345
4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-1-methylpyrrole-2-carboxamide
CID 114138973
2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039782
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-2-ethoxybenzamide
CID 106033436
1-[2-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]phenyl]ethanone
CID 106037639
2,4-diamino-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 55175798

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide?
The IUPAC name of 2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide (CID 106033536) is 2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide.
What is the SMILES notation for 2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide?
The canonical SMILES for 2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide is Nc1ccc(C(=O)NCCc2ccc(Br)s2)c(N)c1.
What is the InChIKey of 2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide?
The InChIKey is BPHJGOTYMMMHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c14-12-4-2-9(19-12)5-6-17-13(18)10-3-1-8(15)7-11(10)16/h1-4,7H,5-6,15-16H2,(H,17,18).
What are the key properties of 2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide?
2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide has a molecular weight of 340.25 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-[2-(5-bromothiophen-2-yl)ethyl]benzamide is sourced from PubChem (CID 106033536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).