ethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate

C15H24N4S — CID 22981015

IUPACethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate
SMILESCCS/C(N)=N\c1ccc(N2CCCCC2)c(CN)c1
InChIInChI=1S/C15H24N4S/c1-2-20-15(17)18-13-6-7-14(12(10-13)11-16)19-8-4-3-5-9-19/h6-7,10H,2-5,8-9,11,16H2,1H3,(H2,17,18)
InChIKeyIPSKLDAZPSIGRH-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.83
Rot. Bonds4

About ethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate

ethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate (PubChem CID 22981015) has the molecular formula C15H24N4S and a molecular weight of 292.45 g/mol. Its IUPAC name is ethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate
PubChem CID22981015
Molecular FormulaC15H24N4S
Molecular Weight292.45 g/mol
Exact Mass292.17
IUPAC Nameethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate
SMILESCCS/C(N)=N\c1ccc(N2CCCCC2)c(CN)c1
InChIInChI=1S/C15H24N4S/c1-2-20-15(17)18-13-6-7-14(12(10-13)11-16)19-8-4-3-5-9-19/h6-7,10H,2-5,8-9,11,16H2,1H3,(H2,17,18)
InChIKeyIPSKLDAZPSIGRH-UHFFFAOYSA-N
XLogP2.83
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate?
The IUPAC name of ethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate (CID 22981015) is ethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate.
What is the SMILES notation for ethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate?
The canonical SMILES for ethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate is CCS/C(N)=N\c1ccc(N2CCCCC2)c(CN)c1.
What is the InChIKey of ethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate?
The InChIKey is IPSKLDAZPSIGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4S/c1-2-20-15(17)18-13-6-7-14(12(10-13)11-16)19-8-4-3-5-9-19/h6-7,10H,2-5,8-9,11,16H2,1H3,(H2,17,18).
What are the key properties of ethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate?
ethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate has a molecular weight of 292.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate is sourced from PubChem (CID 22981015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).