N'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride

C11H21ClN2S — CID 90668632

IUPACN'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride
SMILESCl.N/C(CS)=N/CC12CCC(CC1)CC2
InChIInChI=1S/C11H20N2S.ClH/c12-10(7-14)13-8-11-4-1-9(2-5-11)3-6-11;/h9,14H,1-8H2,(H2,12,13);1H
InChIKeyHAVJDSWVXDANBG-UHFFFAOYSA-N
MW248.82 g/mol
LogP2.67
Rot. Bonds3

About N'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride

N'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride (PubChem CID 90668632) has the molecular formula C11H21ClN2S and a molecular weight of 248.82 g/mol. Its IUPAC name is N'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride.

Molecular Properties

Compound NameN'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride
PubChem CID90668632
Molecular FormulaC11H21ClN2S
Molecular Weight248.82 g/mol
Exact Mass248.11
IUPAC NameN'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride
SMILESCl.N/C(CS)=N/CC12CCC(CC1)CC2
InChIInChI=1S/C11H20N2S.ClH/c12-10(7-14)13-8-11-4-1-9(2-5-11)3-6-11;/h9,14H,1-8H2,(H2,12,13);1H
InChIKeyHAVJDSWVXDANBG-UHFFFAOYSA-N
XLogP2.67
TPSA38.38 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.82
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride?
The IUPAC name of N'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride (CID 90668632) is N'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride.
What is the SMILES notation for N'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride?
The canonical SMILES for N'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride is Cl.N/C(CS)=N/CC12CCC(CC1)CC2.
What is the InChIKey of N'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride?
The InChIKey is HAVJDSWVXDANBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S.ClH/c12-10(7-14)13-8-11-4-1-9(2-5-11)3-6-11;/h9,14H,1-8H2,(H2,12,13);1H.
What are the key properties of N'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride?
N'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride has a molecular weight of 248.82 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-bicyclo[2.2.2]octanylmethyl)-2-sulfanylethanimidamide;hydrochloride is sourced from PubChem (CID 90668632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).