N'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride

C14H25ClN2S — CID 90668578

IUPACN'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride
SMILESCl.N/C(CS)=N/CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24N2S.ClH/c15-13(9-17)16-2-1-14-6-10-3-11(7-14)5-12(4-10)8-14;/h10-12,17H,1-9H2,(H2,15,16);1H
InChIKeyXKEUHLBKNLZCID-UHFFFAOYSA-N
MW288.89 g/mol
LogP3.30
Rot. Bonds4

About N'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride

N'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride (PubChem CID 90668578) has the molecular formula C14H25ClN2S and a molecular weight of 288.89 g/mol. Its IUPAC name is N'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride.

Molecular Properties

Compound NameN'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride
PubChem CID90668578
Molecular FormulaC14H25ClN2S
Molecular Weight288.89 g/mol
Exact Mass288.14
IUPAC NameN'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride
SMILESCl.N/C(CS)=N/CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24N2S.ClH/c15-13(9-17)16-2-1-14-6-10-3-11(7-14)5-12(4-10)8-14;/h10-12,17H,1-9H2,(H2,15,16);1H
InChIKeyXKEUHLBKNLZCID-UHFFFAOYSA-N
XLogP3.30
TPSA38.38 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.89
LogP ≤ 53.30
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'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride?
The IUPAC name of N'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride (CID 90668578) is N'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride.
What is the SMILES notation for N'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride?
The canonical SMILES for N'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride is Cl.N/C(CS)=N/CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride?
The InChIKey is XKEUHLBKNLZCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S.ClH/c15-13(9-17)16-2-1-14-6-10-3-11(7-14)5-12(4-10)8-14;/h10-12,17H,1-9H2,(H2,15,16);1H.
What are the key properties of N'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride?
N'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride has a molecular weight of 288.89 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride is sourced from PubChem (CID 90668578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).