N-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C18H28BrIN4OS — CID 111555116

IUPACN-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CC(C)Sc1ccc(Br)cc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C18H27BrN4OS.HI/c1-3-20-18(22-11-10-21-17(24)14-4-5-14)23-12-13(2)25-16-8-6-15(19)7-9-16;/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyGTRWFBRFUXTZLG-UHFFFAOYSA-N
MW555.32 g/mol
LogP3.63
Rot. Bonds9

About N-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111555116) has the molecular formula C18H28BrIN4OS and a molecular weight of 555.32 g/mol. Its IUPAC name is N-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111555116
Molecular FormulaC18H28BrIN4OS
Molecular Weight555.32 g/mol
Exact Mass554.02
IUPAC NameN-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CC(C)Sc1ccc(Br)cc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C18H27BrN4OS.HI/c1-3-20-18(22-11-10-21-17(24)14-4-5-14)23-12-13(2)25-16-8-6-15(19)7-9-16;/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyGTRWFBRFUXTZLG-UHFFFAOYSA-N
XLogP3.63
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.32
LogP ≤ 53.63
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

4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111926907
N-[2-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111677179
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928297
N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927009
1-ethyl-2-(2-phenylsulfanylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111676697
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110977680
1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496122
N-[2-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111926993
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677157
N-[2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927037
N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide
CID 111677534
N-[2-[[N'-[2-(5-bromo-2-methylanilino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111555116) is N-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CC(C)Sc1ccc(Br)cc1)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is GTRWFBRFUXTZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4OS.HI/c1-3-20-18(22-11-10-21-17(24)14-4-5-14)23-12-13(2)25-16-8-6-15(19)7-9-16;/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of N-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 555.32 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(4-bromophenyl)sulfanylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111555116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).