N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

C15H26IN5OS — CID 111627713

IUPACN-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCNC(=O)c1cccnc1.I
InChIInChI=1S/C15H25N5OS.HI/c1-16-15(19-8-3-4-11-22-2)20-10-9-18-14(21)13-6-5-7-17-12-13;/h5-7,12H,3-4,8-11H2,1-2H3,(H,18,21)(H2,16,19,20);1H
InChIKeyUGEWAULIMAPQPZ-UHFFFAOYSA-N
MW451.38 g/mol
LogP1.74
Rot. Bonds9

About N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 111627713) has the molecular formula C15H26IN5OS and a molecular weight of 451.38 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
PubChem CID111627713
Molecular FormulaC15H26IN5OS
Molecular Weight451.38 g/mol
Exact Mass451.09
IUPAC NameN-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESC/N=C(\NCCCCSC)NCCNC(=O)c1cccnc1.I
InChIInChI=1S/C15H25N5OS.HI/c1-16-15(19-8-3-4-11-22-2)20-10-9-18-14(21)13-6-5-7-17-12-13;/h5-7,12H,3-4,8-11H2,1-2H3,(H,18,21)(H2,16,19,20);1H
InChIKeyUGEWAULIMAPQPZ-UHFFFAOYSA-N
XLogP1.74
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111227620
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110952536
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110964693
N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111358435
N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111891665
N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111649123
N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111387720
N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111948431
N-octadecylpyridine-3-carboxamide
CID 3547337
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111628008
N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111295755
N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109464429

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 111627713) is N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is C/N=C(\NCCCCSC)NCCNC(=O)c1cccnc1.I.
What is the InChIKey of N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The InChIKey is UGEWAULIMAPQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5OS.HI/c1-16-15(19-8-3-4-11-22-2)20-10-9-18-14(21)13-6-5-7-17-12-13;/h5-7,12H,3-4,8-11H2,1-2H3,(H,18,21)(H2,16,19,20);1H.
What are the key properties of N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 451.38 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111627713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).