3-(1-aminoethyl)adamantane-1-thiol

C12H21NS — CID 2828167

IUPAC3-(1-aminoethyl)adamantane-1-thiol
SMILESCC(N)C12CC3CC(CC(S)(C3)C1)C2
InChIInChI=1S/C12H21NS/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h8-10,14H,2-7,13H2,1H3
InChIKeyNASGBIMHXZIRHY-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.60
Rot. Bonds1

About 3-(1-aminoethyl)adamantane-1-thiol

3-(1-aminoethyl)adamantane-1-thiol (PubChem CID 2828167) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 3-(1-aminoethyl)adamantane-1-thiol.

Molecular Properties

Compound Name3-(1-aminoethyl)adamantane-1-thiol
PubChem CID2828167
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name3-(1-aminoethyl)adamantane-1-thiol
SMILESCC(N)C12CC3CC(CC(S)(C3)C1)C2
InChIInChI=1S/C12H21NS/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h8-10,14H,2-7,13H2,1H3
InChIKeyNASGBIMHXZIRHY-UHFFFAOYSA-N
XLogP2.60
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-aminoethyl)adamantane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Rimantadine
CID 5071
Rimantadine Hydrochloride
CID 15165
(1R)-1-(adamantan-1-yl)ethan-1-amine
CID 7048786
(alphaS)-alpha-Methyltricyclo[3.3.1.13,7]decane-1-methanamine
CID 7048784
2-(3,5-Dimethyl-1-adamantyl)ethanamine
CID 10242135
Adapromine
CID 547499
Adamantane, 1-(2-aminopropyl)-, hydrochloride
CID 38374
Adamantylamphetamine
CID 38375
Adamantane, 1-(1-aminobutyl)-, hydrochloride
CID 44916
Tricyclo(3.3.1.13,7)decane-1-methanamine, alpha-butyl-, hydrochloride (1:1)
CID 44918
1-(Adamantan-1-yl)propan-1-amine hydrochloride
CID 2771130
3-(3,5-Dimethyl-1-adamantyl)propan-1-amine
CID 5276212

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)adamantane-1-thiol?
The IUPAC name of 3-(1-aminoethyl)adamantane-1-thiol (CID 2828167) is 3-(1-aminoethyl)adamantane-1-thiol.
What is the SMILES notation for 3-(1-aminoethyl)adamantane-1-thiol?
The canonical SMILES for 3-(1-aminoethyl)adamantane-1-thiol is CC(N)C12CC3CC(CC(S)(C3)C1)C2.
What is the InChIKey of 3-(1-aminoethyl)adamantane-1-thiol?
The InChIKey is NASGBIMHXZIRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h8-10,14H,2-7,13H2,1H3.
What are the key properties of 3-(1-aminoethyl)adamantane-1-thiol?
3-(1-aminoethyl)adamantane-1-thiol has a molecular weight of 211.37 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)adamantane-1-thiol is sourced from PubChem (CID 2828167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).