sodium N-(1-adamantyl)carbamodithioate

C11H16NNaS2 — CID 71677625

IUPACsodium N-(1-adamantyl)carbamodithioate
SMILESS=C([S-])NC12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C11H17NS2.Na/c13-10(14)12-11-4-7-1-8(5-11)3-9(2-7)6-11;/h7-9H,1-6H2,(H2,12,13,14);/q;+1/p-1
InChIKeyFFSIRDIWHCIURH-UHFFFAOYSA-M
MW249.38 g/mol
LogP-0.62
Rot. Bonds1

About sodium N-(1-adamantyl)carbamodithioate

sodium N-(1-adamantyl)carbamodithioate (PubChem CID 71677625) has the molecular formula C11H16NNaS2 and a molecular weight of 249.38 g/mol. Its IUPAC name is sodium N-(1-adamantyl)carbamodithioate.

Molecular Properties

Compound Namesodium N-(1-adamantyl)carbamodithioate
PubChem CID71677625
Molecular FormulaC11H16NNaS2
Molecular Weight249.38 g/mol
Exact Mass249.06
IUPAC Namesodium N-(1-adamantyl)carbamodithioate
SMILESS=C([S-])NC12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C11H17NS2.Na/c13-10(14)12-11-4-7-1-8(5-11)3-9(2-7)6-11;/h7-9H,1-6H2,(H2,12,13,14);/q;+1/p-1
InChIKeyFFSIRDIWHCIURH-UHFFFAOYSA-M
XLogP-0.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium N-(1-adamantyl)carbamodithioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium N-(1-adamantyl)carbamodithioate?
The IUPAC name of sodium N-(1-adamantyl)carbamodithioate (CID 71677625) is sodium N-(1-adamantyl)carbamodithioate.
What is the SMILES notation for sodium N-(1-adamantyl)carbamodithioate?
The canonical SMILES for sodium N-(1-adamantyl)carbamodithioate is S=C([S-])NC12CC3CC(CC(C3)C1)C2.[Na+].
What is the InChIKey of sodium N-(1-adamantyl)carbamodithioate?
The InChIKey is FFSIRDIWHCIURH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17NS2.Na/c13-10(14)12-11-4-7-1-8(5-11)3-9(2-7)6-11;/h7-9H,1-6H2,(H2,12,13,14);/q;+1/p-1.
What are the key properties of sodium N-(1-adamantyl)carbamodithioate?
sodium N-(1-adamantyl)carbamodithioate has a molecular weight of 249.38 g/mol, XLogP of -0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(1-adamantyl)carbamodithioate is sourced from PubChem (CID 71677625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).