sodium;bis(O-hexyl carbamothioate);hydride

C14H31N2NaO2S2 — CID 173450210

IUPACsodium;bis(O-hexyl carbamothioate);hydride
SMILESCCCCCCOC(N)=S.CCCCCCOC(N)=S.[H-].[Na+]
InChIInChI=1S/2C7H15NOS.Na.H/c2*1-2-3-4-5-6-9-7(8)10;;/h2*2-6H2,1H3,(H2,8,10);;/q;;+1;-1
InChIKeyNHYNGILXRHQFAF-UHFFFAOYSA-N
MW346.54 g/mol
LogP0.77
Rot. Bonds10

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

sodium;bis(O-hexyl carbamothioate);hydride (PubChem CID 173450210) has the molecular formula C14H31N2NaO2S2 and a molecular weight of 346.54 g/mol. Its IUPAC name is sodium;bis(O-hexyl carbamothioate);hydride.

Molecular Properties

Compound Namesodium;bis(O-hexyl carbamothioate);hydride
PubChem CID173450210
Molecular FormulaC14H31N2NaO2S2
Molecular Weight346.54 g/mol
Exact Mass346.17
IUPAC Namesodium;bis(O-hexyl carbamothioate);hydride
SMILESCCCCCCOC(N)=S.CCCCCCOC(N)=S.[H-].[Na+]
InChIInChI=1S/2C7H15NOS.Na.H/c2*1-2-3-4-5-6-9-7(8)10;;/h2*2-6H2,1H3,(H2,8,10);;/q;;+1;-1
InChIKeyNHYNGILXRHQFAF-UHFFFAOYSA-N
XLogP0.77
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 50.77
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-dodecyl carbamothioate);hydride
CID 175497862
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-hexyl carbamothioate);hydride?
The IUPAC name of sodium;bis(O-hexyl carbamothioate);hydride (CID 173450210) is sodium;bis(O-hexyl carbamothioate);hydride.
What is the SMILES notation for sodium;bis(O-hexyl carbamothioate);hydride?
The canonical SMILES for sodium;bis(O-hexyl carbamothioate);hydride is CCCCCCOC(N)=S.CCCCCCOC(N)=S.[H-].[Na+].
What is the InChIKey of sodium;bis(O-hexyl carbamothioate);hydride?
The InChIKey is NHYNGILXRHQFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H15NOS.Na.H/c2*1-2-3-4-5-6-9-7(8)10;;/h2*2-6H2,1H3,(H2,8,10);;/q;;+1;-1.
What are the key properties of sodium;bis(O-hexyl carbamothioate);hydride?
sodium;bis(O-hexyl carbamothioate);hydride has a molecular weight of 346.54 g/mol, XLogP of 0.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(O-hexyl carbamothioate);hydride is sourced from PubChem (CID 173450210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).