3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

C19H26IN5OS — CID 111372980

IUPAC3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NCCC(=O)Nc1cccc(C)n1.I
InChIInChI=1S/C19H25N5OS.HI/c1-15-7-6-10-17(23-15)24-18(25)11-12-21-19(20-2)22-13-14-26-16-8-4-3-5-9-16;/h3-10H,11-14H2,1-2H3,(H2,20,21,22)(H,23,24,25);1H
InChIKeyQBSVLCKENAPNQU-UHFFFAOYSA-N
MW499.42 g/mol
LogP3.29
Rot. Bonds8

About 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111372980) has the molecular formula C19H26IN5OS and a molecular weight of 499.42 g/mol. Its IUPAC name is 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111372980
Molecular FormulaC19H26IN5OS
Molecular Weight499.42 g/mol
Exact Mass499.09
IUPAC Name3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NCCC(=O)Nc1cccc(C)n1.I
InChIInChI=1S/C19H25N5OS.HI/c1-15-7-6-10-17(23-15)24-18(25)11-12-21-19(20-2)22-13-14-26-16-8-4-3-5-9-16;/h3-10H,11-14H2,1-2H3,(H2,20,21,22)(H,23,24,25);1H
InChIKeyQBSVLCKENAPNQU-UHFFFAOYSA-N
XLogP3.29
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 53.29
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-(6-methyl-2-pyridinyl)-3-phenylsulfanylpropanamide
CID 23804504
N-(6-methyl-2-pyridinyl)-3-[(2-phenylsulfanylacetyl)amino]propanamide
CID 86860055
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110983020
3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111947925
3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111856667
3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111890816
3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111266164
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110983021
3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111232652
3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111401326
3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111230119
3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111650765

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111372980) is 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is C/N=C(\NCCSc1ccccc1)NCCC(=O)Nc1cccc(C)n1.I.
What is the InChIKey of 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is QBSVLCKENAPNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS.HI/c1-15-7-6-10-17(23-15)24-18(25)11-12-21-19(20-2)22-13-14-26-16-8-4-3-5-9-16;/h3-10H,11-14H2,1-2H3,(H2,20,21,22)(H,23,24,25);1H.
What are the key properties of 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 499.42 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111372980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).