methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide

C17H20IN3OS2 — CID 173429929

IUPACmethyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide
SMILESCS/C(=N\CCSCc1ccccn1)NC(=O)c1ccccc1.I
InChIInChI=1S/C17H19N3OS2.HI/c1-22-17(20-16(21)14-7-3-2-4-8-14)19-11-12-23-13-15-9-5-6-10-18-15;/h2-10H,11-13H2,1H3,(H,19,20,21);1H
InChIKeySDDOXRCNAIDNTQ-UHFFFAOYSA-N
MW473.41 g/mol
LogP4.08
Rot. Bonds6

About methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide

methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide (PubChem CID 173429929) has the molecular formula C17H20IN3OS2 and a molecular weight of 473.41 g/mol. Its IUPAC name is methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide
PubChem CID173429929
Molecular FormulaC17H20IN3OS2
Molecular Weight473.41 g/mol
Exact Mass473.01
IUPAC Namemethyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide
SMILESCS/C(=N\CCSCc1ccccn1)NC(=O)c1ccccc1.I
InChIInChI=1S/C17H19N3OS2.HI/c1-22-17(20-16(21)14-7-3-2-4-8-14)19-11-12-23-13-15-9-5-6-10-18-15;/h2-10H,11-13H2,1H3,(H,19,20,21);1H
InChIKeySDDOXRCNAIDNTQ-UHFFFAOYSA-N
XLogP4.08
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide
CID 173429898
N-[2-[[2-(pyridin-2-ylmethylsulfanyl)acetyl]amino]ethyl]benzamide
CID 51085850
2-(2-methylsulfanylethylsulfanylmethyl)pyridine
CID 175223046
2-[2-[2-[2-(pyridin-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]pyridine
CID 71346411
2-(pyridin-2-ylmethylsulfanylmethyl)pyridine
CID 12047870
methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate
CID 135408938
N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
CID 119503687
3-methoxy-N-[N-phenyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818075
[benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide
CID 20508681
2-nitro-1-N,1-N'-bis[2-(pyridin-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 21435077
methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate
CID 10398724
methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate
CID 50818417

Frequently Asked Questions

What is the IUPAC name of methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide (CID 173429929) is methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide is CS/C(=N\CCSCc1ccccn1)NC(=O)c1ccccc1.I.
What is the InChIKey of methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide?
The InChIKey is SDDOXRCNAIDNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2.HI/c1-22-17(20-16(21)14-7-3-2-4-8-14)19-11-12-23-13-15-9-5-6-10-18-15;/h2-10H,11-13H2,1H3,(H,19,20,21);1H.
What are the key properties of methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide?
methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide has a molecular weight of 473.41 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 173429929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).