1-(2-isothiocyanatoethyl)adamantane

C13H19NS — CID 18782790

IUPAC1-(2-isothiocyanatoethyl)adamantane
SMILESS=C=NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H19NS/c15-9-14-2-1-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12H,1-8H2
InChIKeyJOUFMSZBHHWAGO-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.70
Rot. Bonds3

About 1-(2-isothiocyanatoethyl)adamantane

1-(2-isothiocyanatoethyl)adamantane (PubChem CID 18782790) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 1-(2-isothiocyanatoethyl)adamantane.

Molecular Properties

Compound Name1-(2-isothiocyanatoethyl)adamantane
PubChem CID18782790
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name1-(2-isothiocyanatoethyl)adamantane
SMILESS=C=NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H19NS/c15-9-14-2-1-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12H,1-8H2
InChIKeyJOUFMSZBHHWAGO-UHFFFAOYSA-N
XLogP3.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-adamantyl)propanenitrile
CID 3366901
N'-[2-(1-adamantyl)ethyl]-2-sulfanylethanimidamide;hydrochloride
CID 90668578
1-hexyladamantane
CID 585171
2-(1-adamantyl)ethoxymethanedithioic acid
CID 71681530
N-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide
CID 55244293
1,3-diisothiocyanatoadamantane
CID 46942271
1-adamantylmethanol;hydrochloride
CID 141053946
N,N-bis[2-(1-adamantyl)ethyl]-2-methylpropan-2-amine
CID 153425161
1-(1-adamantyl)-N-(1-adamantylmethylsulfamoylsulfamoyl)methanamine
CID 10217321
1-(3-fluoropentyl)adamantane
CID 161365414
N'-[2-(1-adamantyl)ethyl]-N-methylethane-1,2-diamine
CID 69239125
3-[2-(1-adamantyl)ethylsulfanyl]propan-1-ol
CID 66113859

Frequently Asked Questions

What is the IUPAC name of 1-(2-isothiocyanatoethyl)adamantane?
The IUPAC name of 1-(2-isothiocyanatoethyl)adamantane (CID 18782790) is 1-(2-isothiocyanatoethyl)adamantane.
What is the SMILES notation for 1-(2-isothiocyanatoethyl)adamantane?
The canonical SMILES for 1-(2-isothiocyanatoethyl)adamantane is S=C=NCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(2-isothiocyanatoethyl)adamantane?
The InChIKey is JOUFMSZBHHWAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c15-9-14-2-1-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12H,1-8H2.
What are the key properties of 1-(2-isothiocyanatoethyl)adamantane?
1-(2-isothiocyanatoethyl)adamantane has a molecular weight of 221.37 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isothiocyanatoethyl)adamantane is sourced from PubChem (CID 18782790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).