N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

C18H31IN4OS — CID 111628297

IUPACN-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C18H30N4OS.HI/c1-4-19-18(20-12-5-6-14-24-3)21-13-11-16-7-9-17(10-8-16)22-15(2)23;/h7-10H,4-6,11-14H2,1-3H3,(H,22,23)(H2,19,20,21);1H
InChIKeyIARGEEURFDXXMF-UHFFFAOYSA-N
MW478.44 g/mol
LogP3.50
Rot. Bonds10

About N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide

N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111628297) has the molecular formula C18H31IN4OS and a molecular weight of 478.44 g/mol. Its IUPAC name is N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111628297
Molecular FormulaC18H31IN4OS
Molecular Weight478.44 g/mol
Exact Mass478.13
IUPAC NameN-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C18H30N4OS.HI/c1-4-19-18(20-12-5-6-14-24-3)21-13-11-16-7-9-17(10-8-16)22-15(2)23;/h7-10H,4-6,11-14H2,1-3H3,(H,22,23)(H2,19,20,21);1H
InChIKeyIARGEEURFDXXMF-UHFFFAOYSA-N
XLogP3.50
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 53.50
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

N-[4-[2-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111344979
N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 111227674
N-[4-[2-[[N-ethyl-N'-(5-methylhexyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111580133
N-[4-[2-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111199705
N-[4-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111944142
N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111692085
N-[4-[2-[[ethylamino-(2-phenylethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111136364
N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111629421
1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111628813
N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111248291
N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111906029
N-[4-[2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]ethyl]phenyl]acetamide
CID 111171451

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111628297) is N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is CCN/C(=N\CCCCSC)NCCc1ccc(NC(C)=O)cc1.I.
What is the InChIKey of N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is IARGEEURFDXXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS.HI/c1-4-19-18(20-12-5-6-14-24-3)21-13-11-16-7-9-17(10-8-16)22-15(2)23;/h7-10H,4-6,11-14H2,1-3H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 478.44 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111628297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).