4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide

C18H23BrN4OS — CID 111349836

IUPAC4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCCc1cccs1
InChIInChI=1S/C18H23BrN4OS/c1-20-18(23-12-9-16-4-2-13-25-16)22-11-3-10-21-17(24)14-5-7-15(19)8-6-14/h2,4-8,13H,3,9-12H2,1H3,(H,21,24)(H2,20,22,23)
InChIKeyVLLFHLOSFDKBBX-UHFFFAOYSA-N
MW423.38 g/mol
LogP3.04
Rot. Bonds8

About 4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide

4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide (PubChem CID 111349836) has the molecular formula C18H23BrN4OS and a molecular weight of 423.38 g/mol. Its IUPAC name is 4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
PubChem CID111349836
Molecular FormulaC18H23BrN4OS
Molecular Weight423.38 g/mol
Exact Mass422.08
IUPAC Name4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCCc1cccs1
InChIInChI=1S/C18H23BrN4OS/c1-20-18(23-12-9-16-4-2-13-25-16)22-11-3-10-21-17(24)14-5-7-15(19)8-6-14/h2,4-8,13H,3,9-12H2,1H3,(H,21,24)(H2,20,22,23)
InChIKeyVLLFHLOSFDKBBX-UHFFFAOYSA-N
XLogP3.04
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111349841
N-butyl-4-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111349462
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111258358
4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
CID 111130074
3-methyl-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 111775513
1-hexyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111161241
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111349578
N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111257618
4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide
CID 110917998
1-(4,4-dimethylpentyl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111638024
4-bromo-N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide
CID 110969744

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide (CID 111349836) is 4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide is C/N=C(/NCCCNC(=O)c1ccc(Br)cc1)NCCc1cccs1.
What is the InChIKey of 4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide?
The InChIKey is VLLFHLOSFDKBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4OS/c1-20-18(23-12-9-16-4-2-13-25-16)22-11-3-10-21-17(24)14-5-7-15(19)8-6-14/h2,4-8,13H,3,9-12H2,1H3,(H,21,24)(H2,20,22,23).
What are the key properties of 4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide?
4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide has a molecular weight of 423.38 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide is sourced from PubChem (CID 111349836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).