sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride

C38H79N2NaO2S2 — CID 173324425

IUPACsodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)S.NC(=O)S.[H-].[Na+]
InChIInChI=1S/C37H75NOS.CH3NOS.Na.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37(39)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3)4;;/h3-36H2,1-2H3,(H,39,40);(H3,2,3,4);;/q;;+1;-1
InChIKeyAGEFHHJJYDXJPF-UHFFFAOYSA-N
MW683.19 g/mol
LogP10.97
Rot. Bonds34

About sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride

sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride (PubChem CID 173324425) has the molecular formula C38H79N2NaO2S2 and a molecular weight of 683.19 g/mol. Its IUPAC name is sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride.

Molecular Properties

Compound Namesodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride
PubChem CID173324425
Molecular FormulaC38H79N2NaO2S2
Molecular Weight683.19 g/mol
Exact Mass682.55
IUPAC Namesodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)S.NC(=O)S.[H-].[Na+]
InChIInChI=1S/C37H75NOS.CH3NOS.Na.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37(39)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3)4;;/h3-36H2,1-2H3,(H,39,40);(H3,2,3,4);;/q;;+1;-1
InChIKeyAGEFHHJJYDXJPF-UHFFFAOYSA-N
XLogP10.97
TPSA63.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.19
LogP ≤ 510.97
H-Bond Donors ≤ 53
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_2', 'substructure': 'N/A'}

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Related Compounds

carbamothioic S-acid;dihexadecylcarbamothioic S-acid
CID 88597147
di(undecyl)carbamothioic S-acid
CID 87619632
didodecylcarbamothioic S-acid
CID 87178989
potassium;carbamothioic S-acid;dibutylcarbamothioic S-acid;hydride
CID 173323063
sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride
CID 173333839
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
trisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride
CID 173401432
1-butyl-1-dodecylurea
CID 168918855
N',N'-dioctadecyloxamide
CID 54497742
N,N,N',N'-tetrahexyloxamide
CID 6424911
sodium N,N-dioctylcarbamothioate
CID 87721857
1-(4-aminobutyl)-1-octadecylurea
CID 139835772

Frequently Asked Questions

What is the IUPAC name of sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride?
The IUPAC name of sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride (CID 173324425) is sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride.
What is the SMILES notation for sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride?
The canonical SMILES for sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)S.NC(=O)S.[H-].[Na+].
What is the InChIKey of sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride?
The InChIKey is AGEFHHJJYDXJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75NOS.CH3NOS.Na.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37(39)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3)4;;/h3-36H2,1-2H3,(H,39,40);(H3,2,3,4);;/q;;+1;-1.
What are the key properties of sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride?
sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride has a molecular weight of 683.19 g/mol, XLogP of 10.97, 34 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride is sourced from PubChem (CID 173324425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).