N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide

C17H21BrN4OS — CID 111094233

IUPACN-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide
SMILESCc1ccc(Br)cc1NC(=O)CCN/C(N)=N/CCc1cccs1
InChIInChI=1S/C17H21BrN4OS/c1-12-4-5-13(18)11-15(12)22-16(23)7-9-21-17(19)20-8-6-14-3-2-10-24-14/h2-5,10-11H,6-9H2,1H3,(H,22,23)(H3,19,20,21)
InChIKeyQDAVTGIAILPQEF-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.29
Rot. Bonds7

About N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide

N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide (PubChem CID 111094233) has the molecular formula C17H21BrN4OS and a molecular weight of 409.35 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide
PubChem CID111094233
Molecular FormulaC17H21BrN4OS
Molecular Weight409.35 g/mol
Exact Mass408.06
IUPAC NameN-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide
SMILESCc1ccc(Br)cc1NC(=O)CCN/C(N)=N/CCc1cccs1
InChIInChI=1S/C17H21BrN4OS/c1-12-4-5-13(18)11-15(12)22-16(23)7-9-21-17(19)20-8-6-14-3-2-10-24-14/h2-5,10-11H,6-9H2,1H3,(H,22,23)(H3,19,20,21)
InChIKeyQDAVTGIAILPQEF-UHFFFAOYSA-N
XLogP3.29
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 111259161
methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111063902
N-(5-bromo-2-methylphenyl)-3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propanamide
CID 111094253
propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111037107
N-(4-bromo-2-methylphenyl)-3-[(N'-butylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111092341
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094215
3-[(2-aminoacetyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 119312307
N-(5-bromo-2-methylphenyl)-2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111673741
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111894004
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 110953780
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111813830
3-[[amino-(cyclohexylamino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094209

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide (CID 111094233) is N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide is Cc1ccc(Br)cc1NC(=O)CCN/C(N)=N/CCc1cccs1.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide?
The InChIKey is QDAVTGIAILPQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4OS/c1-12-4-5-13(18)11-15(12)22-16(23)7-9-21-17(19)20-8-6-14-3-2-10-24-14/h2-5,10-11H,6-9H2,1H3,(H,22,23)(H3,19,20,21).
What are the key properties of N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide?
N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide has a molecular weight of 409.35 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111094233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).