sodium N,N-dioctylcarbamothioate

C17H34NNaOS — CID 87721857

IUPACsodium N,N-dioctylcarbamothioate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)[S-].[Na+]
InChIInChI=1S/C17H35NOS.Na/c1-3-5-7-9-11-13-15-18(17(19)20)16-14-12-10-8-6-4-2;/h3-16H2,1-2H3,(H,19,20);/q;+1/p-1
InChIKeyYZXULLHJQCKNTE-UHFFFAOYSA-M
MW323.52 g/mol
LogP2.68
Rot. Bonds14

About sodium N,N-dioctylcarbamothioate

sodium N,N-dioctylcarbamothioate (PubChem CID 87721857) has the molecular formula C17H34NNaOS and a molecular weight of 323.52 g/mol. Its IUPAC name is sodium N,N-dioctylcarbamothioate.

Molecular Properties

Compound Namesodium N,N-dioctylcarbamothioate
PubChem CID87721857
Molecular FormulaC17H34NNaOS
Molecular Weight323.52 g/mol
Exact Mass323.23
IUPAC Namesodium N,N-dioctylcarbamothioate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)[S-].[Na+]
InChIInChI=1S/C17H35NOS.Na/c1-3-5-7-9-11-13-15-18(17(19)20)16-14-12-10-8-6-4-2;/h3-16H2,1-2H3,(H,19,20);/q;+1/p-1
InChIKeyYZXULLHJQCKNTE-UHFFFAOYSA-M
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

magnesium;N,N-dioctylcarbamothioate;carbamothioate
CID 87707575
calcium;N,N-dibutylcarbamothioate;carbamothioate
CID 118002498
sodium N,N-dihexylcarbamodithioate
CID 23671974
N,N,N',N'-tetrahexyloxamide
CID 6424911
1,1-dimethyl-3,3-dioctylurea
CID 139841323
N,N-di(icosyl)acetamide
CID 57063838
hexyl(octadecyl)carbamic acid
CID 87702094
N-heptadecyl-N-tridecylacetamide
CID 172567567
N,N-di(pentadecyl)acetamide
CID 174726671
CID 22164562
CID 22164562
hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide
CID 19708628
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060

Frequently Asked Questions

What is the IUPAC name of sodium N,N-dioctylcarbamothioate?
The IUPAC name of sodium N,N-dioctylcarbamothioate (CID 87721857) is sodium N,N-dioctylcarbamothioate.
What is the SMILES notation for sodium N,N-dioctylcarbamothioate?
The canonical SMILES for sodium N,N-dioctylcarbamothioate is CCCCCCCCN(CCCCCCCC)C(=O)[S-].[Na+].
What is the InChIKey of sodium N,N-dioctylcarbamothioate?
The InChIKey is YZXULLHJQCKNTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H35NOS.Na/c1-3-5-7-9-11-13-15-18(17(19)20)16-14-12-10-8-6-4-2;/h3-16H2,1-2H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium N,N-dioctylcarbamothioate?
sodium N,N-dioctylcarbamothioate has a molecular weight of 323.52 g/mol, XLogP of 2.68, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N,N-dioctylcarbamothioate is sourced from PubChem (CID 87721857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).