N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide

C16H27IN4OS — CID 111345368

IUPACN-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCSC)NCCC(=O)NCc1ccccc1.I
InChIInChI=1S/C16H26N4OS.HI/c1-3-17-16(19-11-12-22-2)18-10-9-15(21)20-13-14-7-5-4-6-8-14;/h4-8H,3,9-13H2,1-2H3,(H,20,21)(H2,17,18,19);1H
InChIKeyYROJHENOTZRKHA-UHFFFAOYSA-N
MW450.39 g/mol
LogP2.23
Rot. Bonds9

About N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide

N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111345368) has the molecular formula C16H27IN4OS and a molecular weight of 450.39 g/mol. Its IUPAC name is N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111345368
Molecular FormulaC16H27IN4OS
Molecular Weight450.39 g/mol
Exact Mass450.10
IUPAC NameN-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCSC)NCCC(=O)NCc1ccccc1.I
InChIInChI=1S/C16H26N4OS.HI/c1-3-17-16(19-11-12-22-2)18-10-9-15(21)20-13-14-7-5-4-6-8-14;/h4-8H,3,9-13H2,1-2H3,(H,20,21)(H2,17,18,19);1H
InChIKeyYROJHENOTZRKHA-UHFFFAOYSA-N
XLogP2.23
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 52.23
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-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111627825
N-benzyl-3-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]propanamide
CID 111897161
N-benzyl-3-[bis(ethylamino)methylideneamino]propanamide
CID 110916950
N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111626391
N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111169397
3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111344168
N-benzyl-3-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111710994
N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide
CID 111715438
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide
CID 110955045
N-benzyl-3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111688479
1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111769514
3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111345368) is N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CCSC)NCCC(=O)NCc1ccccc1.I.
What is the InChIKey of N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is YROJHENOTZRKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS.HI/c1-3-17-16(19-11-12-22-2)18-10-9-15(21)20-13-14-7-5-4-6-8-14;/h4-8H,3,9-13H2,1-2H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 450.39 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111345368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).