N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C18H24BrIN4OS — CID 111894004

IUPACN-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NCc1sccc1C.I
InChIInChI=1S/C18H23BrN4OS.HI/c1-12-4-5-14(19)10-15(12)23-17(24)6-8-21-18(20-3)22-11-16-13(2)7-9-25-16;/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,23,24)(H2,20,21,22);1H
InChIKeyZZZSSRDBRJWDOZ-UHFFFAOYSA-N
MW551.29 g/mol
LogP4.44
Rot. Bonds6

About N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111894004) has the molecular formula C18H24BrIN4OS and a molecular weight of 551.29 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111894004
Molecular FormulaC18H24BrIN4OS
Molecular Weight551.29 g/mol
Exact Mass549.99
IUPAC NameN-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NCc1sccc1C.I
InChIInChI=1S/C18H23BrN4OS.HI/c1-12-4-5-14(19)10-15(12)23-17(24)6-8-21-18(20-3)22-11-16-13(2)7-9-25-16;/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,23,24)(H2,20,21,22);1H
InChIKeyZZZSSRDBRJWDOZ-UHFFFAOYSA-N
XLogP4.44
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.29
LogP ≤ 54.44
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'}, {'alert_name': 'iodine', '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
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111244718
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 110953780
N-(5-bromo-2-methylphenyl)-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110981730
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111956441
N-(5-bromo-2-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111870527
N-(5-bromo-2-methylphenyl)-3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111361627
1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111883471
N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111236631
methyl 7-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111892594
methyl 6-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111892368
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111894004) is N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1cc(Br)ccc1C)NCc1sccc1C.I.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is ZZZSSRDBRJWDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4OS.HI/c1-12-4-5-14(19)10-15(12)23-17(24)6-8-21-18(20-3)22-11-16-13(2)7-9-25-16;/h4-5,7,9-10H,6,8,11H2,1-3H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 551.29 g/mol, XLogP of 4.44, 6 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'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111894004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).