N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

C18H24ClIN4OS — CID 111294512

IUPACN-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C18H23ClN4OS.HI/c1-20-18(23(2)13-14-7-3-4-8-15(14)19)22-11-6-10-21-17(24)16-9-5-12-25-16;/h3-5,7-9,12H,6,10-11,13H2,1-2H3,(H,20,22)(H,21,24);1H
InChIKeyCFARKCOVXGDJSH-UHFFFAOYSA-N
MW506.84 g/mol
LogP3.85
Rot. Bonds7

About N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111294512) has the molecular formula C18H24ClIN4OS and a molecular weight of 506.84 g/mol. Its IUPAC name is N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID111294512
Molecular FormulaC18H24ClIN4OS
Molecular Weight506.84 g/mol
Exact Mass506.04
IUPAC NameN-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C18H23ClN4OS.HI/c1-20-18(23(2)13-14-7-3-4-8-15(14)19)22-11-6-10-21-17(24)16-9-5-12-25-16;/h3-5,7-9,12H,6,10-11,13H2,1-2H3,(H,20,22)(H,21,24);1H
InChIKeyCFARKCOVXGDJSH-UHFFFAOYSA-N
XLogP3.85
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.84
LogP ≤ 53.85
H-Bond Donors ≤ 52
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

1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide
CID 111294760
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111294509
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111294953
1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111294744
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111175301
N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111635787
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111294336
1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111294432
4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111294311
N-[(2-chlorophenyl)methyl]-N-methyl-4-oxo-4-thiophen-2-ylbutanamide
CID 78768555
1-[(2-chlorophenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethylguanidine
CID 111294505
N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 51233336

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111294512) is N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is C/N=C(\NCCCNC(=O)c1cccs1)N(C)Cc1ccccc1Cl.I.
What is the InChIKey of N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is CFARKCOVXGDJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS.HI/c1-20-18(23(2)13-14-7-3-4-8-15(14)19)22-11-6-10-21-17(24)16-9-5-12-25-16;/h3-5,7-9,12H,6,10-11,13H2,1-2H3,(H,20,22)(H,21,24);1H.
What are the key properties of N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 506.84 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111294512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).