sodium;bis(O-dodecyl carbamothioate);hydride

C26H55N2NaO2S2 — CID 175497862

IUPACsodium;bis(O-dodecyl carbamothioate);hydride
SMILESCCCCCCCCCCCCOC(N)=S.CCCCCCCCCCCCOC(N)=S.[H-].[Na+]
InChIInChI=1S/2C13H27NOS.Na.H/c2*1-2-3-4-5-6-7-8-9-10-11-12-15-13(14)16;;/h2*2-12H2,1H3,(H2,14,16);;/q;;+1;-1
InChIKeyHFJHEAUNSRWFQW-UHFFFAOYSA-N
MW514.86 g/mol
LogP5.45
Rot. Bonds22

About sodium;bis(O-dodecyl carbamothioate);hydride

sodium;bis(O-dodecyl carbamothioate);hydride (PubChem CID 175497862) has the molecular formula C26H55N2NaO2S2 and a molecular weight of 514.86 g/mol. Its IUPAC name is sodium;bis(O-dodecyl carbamothioate);hydride.

Molecular Properties

Compound Namesodium;bis(O-dodecyl carbamothioate);hydride
PubChem CID175497862
Molecular FormulaC26H55N2NaO2S2
Molecular Weight514.86 g/mol
Exact Mass514.36
IUPAC Namesodium;bis(O-dodecyl carbamothioate);hydride
SMILESCCCCCCCCCCCCOC(N)=S.CCCCCCCCCCCCOC(N)=S.[H-].[Na+]
InChIInChI=1S/2C13H27NOS.Na.H/c2*1-2-3-4-5-6-7-8-9-10-11-12-15-13(14)16;;/h2*2-12H2,1H3,(H2,14,16);;/q;;+1;-1
InChIKeyHFJHEAUNSRWFQW-UHFFFAOYSA-N
XLogP5.45
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.86
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;bis(O-hexyl carbamothioate);hydride
CID 173450210
lithium;bis(O-butyl carbamothioate);hydride
CID 175317253
magnesium;bis(O-butyl carbamothioate);hydride
CID 173071453
carbamothioic S-acid;O-hexyl carbamothioate
CID 87854692
O-pentyl carbamothioate;phosphenous acid
CID 174969907
sodium;dodecoxymethanedithioic acid;hydride
CID 173370356
O-tridecyl ethanethioate
CID 140979354
sodium pentoxymethanedithioate
CID 23679263
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
O-(5-hydroxypentyl) carbamothioate
CID 88814092
O-dodecyl heptanethioate
CID 140990759
CID 87972145
CID 87972145

Frequently Asked Questions

What is the IUPAC name of sodium;bis(O-dodecyl carbamothioate);hydride?
The IUPAC name of sodium;bis(O-dodecyl carbamothioate);hydride (CID 175497862) is sodium;bis(O-dodecyl carbamothioate);hydride.
What is the SMILES notation for sodium;bis(O-dodecyl carbamothioate);hydride?
The canonical SMILES for sodium;bis(O-dodecyl carbamothioate);hydride is CCCCCCCCCCCCOC(N)=S.CCCCCCCCCCCCOC(N)=S.[H-].[Na+].
What is the InChIKey of sodium;bis(O-dodecyl carbamothioate);hydride?
The InChIKey is HFJHEAUNSRWFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H27NOS.Na.H/c2*1-2-3-4-5-6-7-8-9-10-11-12-15-13(14)16;;/h2*2-12H2,1H3,(H2,14,16);;/q;;+1;-1.
What are the key properties of sodium;bis(O-dodecyl carbamothioate);hydride?
sodium;bis(O-dodecyl carbamothioate);hydride has a molecular weight of 514.86 g/mol, XLogP of 5.45, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(O-dodecyl carbamothioate);hydride is sourced from PubChem (CID 175497862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).