ethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate

C12H24N4S2 — CID 130240683

IUPACethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate
SMILESC=CS/C(=N\CCN(C)S)NC1CCN(C)CC1
InChIInChI=1S/C12H24N4S2/c1-4-18-12(13-7-10-16(3)17)14-11-5-8-15(2)9-6-11/h4,11,17H,1,5-10H2,2-3H3,(H,13,14)
InChIKeyJGZIAIYHQTXMAB-UHFFFAOYSA-N
MW288.49 g/mol
LogP1.68
Rot. Bonds5

About ethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate

ethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate (PubChem CID 130240683) has the molecular formula C12H24N4S2 and a molecular weight of 288.49 g/mol. Its IUPAC name is ethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate.

Molecular Properties

Compound Nameethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate
PubChem CID130240683
Molecular FormulaC12H24N4S2
Molecular Weight288.49 g/mol
Exact Mass288.14
IUPAC Nameethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate
SMILESC=CS/C(=N\CCN(C)S)NC1CCN(C)CC1
InChIInChI=1S/C12H24N4S2/c1-4-18-12(13-7-10-16(3)17)14-11-5-8-15(2)9-6-11/h4,11,17H,1,5-10H2,2-3H3,(H,13,14)
InChIKeyJGZIAIYHQTXMAB-UHFFFAOYSA-N
XLogP1.68
TPSA30.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.49
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate?
The IUPAC name of ethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate (CID 130240683) is ethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate.
What is the SMILES notation for ethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate?
The canonical SMILES for ethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate is C=CS/C(=N\CCN(C)S)NC1CCN(C)CC1.
What is the InChIKey of ethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate?
The InChIKey is JGZIAIYHQTXMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S2/c1-4-18-12(13-7-10-16(3)17)14-11-5-8-15(2)9-6-11/h4,11,17H,1,5-10H2,2-3H3,(H,13,14).
What are the key properties of ethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate?
ethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate has a molecular weight of 288.49 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl N-(1-methylpiperidin-4-yl)-N'-[2-[methyl(sulfanyl)amino]ethyl]carbamimidothioate is sourced from PubChem (CID 130240683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).