3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

C17H30IN5OS — CID 111626533

IUPAC3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCC(=O)Nc1cccc(C)n1.I
InChIInChI=1S/C17H29N5OS.HI/c1-4-18-17(19-11-5-6-13-24-3)20-12-10-16(23)22-15-9-7-8-14(2)21-15;/h7-9H,4-6,10-13H2,1-3H3,(H2,18,19,20)(H,21,22,23);1H
InChIKeyOLKYAZNKCNCCJY-UHFFFAOYSA-N
MW479.43 g/mol
LogP3.03
Rot. Bonds10

About 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111626533) has the molecular formula C17H30IN5OS and a molecular weight of 479.43 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111626533
Molecular FormulaC17H30IN5OS
Molecular Weight479.43 g/mol
Exact Mass479.12
IUPAC Name3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCC(=O)Nc1cccc(C)n1.I
InChIInChI=1S/C17H29N5OS.HI/c1-4-18-17(19-11-5-6-13-24-3)20-12-10-16(23)22-15-9-7-8-14(2)21-15;/h7-9H,4-6,10-13H2,1-3H3,(H2,18,19,20)(H,21,22,23);1H
InChIKeyOLKYAZNKCNCCJY-UHFFFAOYSA-N
XLogP3.03
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 53.03
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

3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110942643
3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110942644
3-[[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111387204
3-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111352243
3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111403200
N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111627825
3-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111384019
3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111712102
3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111230585
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111854165
3-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111376879
3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110989418

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111626533) is 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is CCN/C(=N\CCCCSC)NCCC(=O)Nc1cccc(C)n1.I.
What is the InChIKey of 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is OLKYAZNKCNCCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5OS.HI/c1-4-18-17(19-11-5-6-13-24-3)20-12-10-16(23)22-15-9-7-8-14(2)21-15;/h7-9H,4-6,10-13H2,1-3H3,(H2,18,19,20)(H,21,22,23);1H.
What are the key properties of 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 479.43 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111626533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).