N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide

C14H22BrIN4OS — CID 111344180

IUPACN-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCSC)NCCC(=O)Nc1ccc(Br)cc1.I
InChIInChI=1S/C14H21BrN4OS.HI/c1-16-14(18-9-10-21-2)17-8-7-13(20)19-12-5-3-11(15)4-6-12;/h3-6H,7-10H2,1-2H3,(H,19,20)(H2,16,17,18);1H
InChIKeyFRHLQVTUDSXAMC-UHFFFAOYSA-N
MW501.23 g/mol
LogP2.92
Rot. Bonds7

About N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide

N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111344180) has the molecular formula C14H22BrIN4OS and a molecular weight of 501.23 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111344180
Molecular FormulaC14H22BrIN4OS
Molecular Weight501.23 g/mol
Exact Mass499.97
IUPAC NameN-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCSC)NCCC(=O)Nc1ccc(Br)cc1.I
InChIInChI=1S/C14H21BrN4OS.HI/c1-16-14(18-9-10-21-2)17-8-7-13(20)19-12-5-3-11(15)4-6-12;/h3-6H,7-10H2,1-2H3,(H,19,20)(H2,16,17,18);1H
InChIKeyFRHLQVTUDSXAMC-UHFFFAOYSA-N
XLogP2.92
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.23
LogP ≤ 52.92
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 43082407
N-(4-bromophenyl)-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
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N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide
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N-(4-bromophenyl)-3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
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N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide
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3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
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N-(4-bromophenyl)-3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
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N-(4-bromophenyl)-3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
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N-[4-(4-bromophenoxy)phenyl]-3-methylsulfanylpropanamide
CID 9342917
N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110942887
2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111344180) is N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCSC)NCCC(=O)Nc1ccc(Br)cc1.I.
What is the InChIKey of N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is FRHLQVTUDSXAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4OS.HI/c1-16-14(18-9-10-21-2)17-8-7-13(20)19-12-5-3-11(15)4-6-12;/h3-6H,7-10H2,1-2H3,(H,19,20)(H2,16,17,18);1H.
What are the key properties of N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 501.23 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111344180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).