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

C17H29IN4OS — CID 111629421

IUPACN-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C17H28N4OS.HI/c1-14(22)21-16-8-6-15(7-9-16)10-12-20-17(18-2)19-11-4-5-13-23-3;/h6-9H,4-5,10-13H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyWVJFDCAJNHNWFW-UHFFFAOYSA-N
MW464.42 g/mol
LogP3.11
Rot. Bonds9

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

N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111629421) has the molecular formula C17H29IN4OS and a molecular weight of 464.42 g/mol. Its IUPAC name is N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111629421
Molecular FormulaC17H29IN4OS
Molecular Weight464.42 g/mol
Exact Mass464.11
IUPAC NameN-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C17H28N4OS.HI/c1-14(22)21-16-8-6-15(7-9-16)10-12-20-17(18-2)19-11-4-5-13-23-3;/h6-9H,4-5,10-13H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyWVJFDCAJNHNWFW-UHFFFAOYSA-N
XLogP3.11
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 53.11
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111628297
N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111611999
N-[4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111221838
N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111947212
N-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111626250
1-[4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111626241
N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 110965082
N-[4-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111171165
N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111246901
N-[4-[2-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111344979
2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111628647
N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111390258

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111629421) is N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is C/N=C(\NCCCCSC)NCCc1ccc(NC(C)=O)cc1.I.
What is the InChIKey of N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is WVJFDCAJNHNWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS.HI/c1-14(22)21-16-8-6-15(7-9-16)10-12-20-17(18-2)19-11-4-5-13-23-3;/h6-9H,4-5,10-13H2,1-3H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 464.42 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111629421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).