N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide

C13H21NS — CID 58833736

IUPACN-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide
SMILESCC(=S)NC12C[C@@H]3C[C@@H](CC(C)(C3)C1)C2
InChIInChI=1S/C13H21NS/c1-9(15)14-13-6-10-3-11(7-13)5-12(2,4-10)8-13/h10-11H,3-8H2,1-2H3,(H,14,15)/t10-,11+,12?,13?
InChIKeyLCMXZCOIJUVPON-MPEURRAXSA-N
MW223.38 g/mol
LogP3.28
Rot. Bonds1

About N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide

N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide (PubChem CID 58833736) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide.

Molecular Properties

Compound NameN-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide
PubChem CID58833736
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC NameN-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide
SMILESCC(=S)NC12C[C@@H]3C[C@@H](CC(C)(C3)C1)C2
InChIInChI=1S/C13H21NS/c1-9(15)14-13-6-10-3-11(7-13)5-12(2,4-10)8-13/h10-11H,3-8H2,1-2H3,(H,14,15)/t10-,11+,12?,13?
InChIKeyLCMXZCOIJUVPON-MPEURRAXSA-N
XLogP3.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide 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

N-methyladamantane-1-carbothioamide
CID 2728847
1-Adamantylthioacetic acid isopropylamide
CID 17174867
N-(3,5-dimethyl-1-adamantyl)ethanethioamide
CID 176426295
N-(Adamantan-1-yl)ethanethioamide
CID 12810577
N-[(1S)-1-(1-adamantyl)ethyl]ethanethioamide
CID 101139291
N-(1-adamantyl)-2,2,3,3,3-pentafluoropropanethioamide
CID 49802610
N-(1-adamantyl)-3,3,3-trifluoropropanethioamide
CID 49802873
2-(1-adamantyl)-N-propylethanethioamide
CID 24129542
N-tert-butyl-3,5-dimethyladamantan-1-amine
CID 59574547
N-[1,3,3-trimethyl-5-(2-methylpropyl)cyclohexyl]ethanethioamide
CID 130390584
N-(1-adamantyl)octanethioamide
CID 141334370
N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide;molecular hydrogen
CID 161981246

Frequently Asked Questions

What is the IUPAC name of N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide?
The IUPAC name of N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide (CID 58833736) is N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide.
What is the SMILES notation for N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide?
The canonical SMILES for N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide is CC(=S)NC12C[C@@H]3C[C@@H](CC(C)(C3)C1)C2.
What is the InChIKey of N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide?
The InChIKey is LCMXZCOIJUVPON-MPEURRAXSA-N. The full InChI is InChI=1S/C13H21NS/c1-9(15)14-13-6-10-3-11(7-13)5-12(2,4-10)8-13/h10-11H,3-8H2,1-2H3,(H,14,15)/t10-,11+,12?,13?.
What are the key properties of N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide?
N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide has a molecular weight of 223.38 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,7R)-3-methyl-1-adamantyl]ethanethioamide is sourced from PubChem (CID 58833736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).