sodium;O-benzyl carbamothioate;carbamothioate

C9H11N2NaO2S2 — CID 166769787

IUPACsodium;O-benzyl carbamothioate;carbamothioate
SMILESNC(=S)OCc1ccccc1.NC([O-])=S.[Na+]
InChIInChI=1S/C8H9NOS.CH3NOS.Na/c9-8(11)10-6-7-4-2-1-3-5-7;2-1(3)4;/h1-5H,6H2,(H2,9,11);(H3,2,3,4);/q;;+1/p-1
InChIKeyNPDLRMXPVGBHSQ-UHFFFAOYSA-M
MW266.32 g/mol
LogP-2.96
Rot. Bonds2

About sodium;O-benzyl carbamothioate;carbamothioate

sodium;O-benzyl carbamothioate;carbamothioate (PubChem CID 166769787) has the molecular formula C9H11N2NaO2S2 and a molecular weight of 266.32 g/mol. Its IUPAC name is sodium;O-benzyl carbamothioate;carbamothioate.

Molecular Properties

Compound Namesodium;O-benzyl carbamothioate;carbamothioate
PubChem CID166769787
Molecular FormulaC9H11N2NaO2S2
Molecular Weight266.32 g/mol
Exact Mass266.02
IUPAC Namesodium;O-benzyl carbamothioate;carbamothioate
SMILESNC(=S)OCc1ccccc1.NC([O-])=S.[Na+]
InChIInChI=1S/C8H9NOS.CH3NOS.Na/c9-8(11)10-6-7-4-2-1-3-5-7;2-1(3)4;/h1-5H,6H2,(H2,9,11);(H3,2,3,4);/q;;+1/p-1
InChIKeyNPDLRMXPVGBHSQ-UHFFFAOYSA-M
XLogP-2.96
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-2.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(O-benzyl carbamothioate);methanol;zinc
CID 174883043
bis(O-benzyl carbamothioate);tetrabutylazanium
CID 175257170
O-benzyl chloromethanethioate
CID 15014336
O-benzyl ethanethioate;hydrochloride
CID 140957923
1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
CID 155919956
lithium 1-phenylmethoxyethenolate
CID 23696401
O-benzyl N-aminocarbamothioate
CID 54554304
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl N-carbamothioylcarbamate
CID 23366039
N-methyl-1-phenylmethoxymethanimidate
CID 123332537
2-phenylmethoxyethanethioamide;hydrobromide
CID 87846396
ethoxy(phenylmethoxy)methanethione
CID 87556980

Frequently Asked Questions

What is the IUPAC name of sodium;O-benzyl carbamothioate;carbamothioate?
The IUPAC name of sodium;O-benzyl carbamothioate;carbamothioate (CID 166769787) is sodium;O-benzyl carbamothioate;carbamothioate.
What is the SMILES notation for sodium;O-benzyl carbamothioate;carbamothioate?
The canonical SMILES for sodium;O-benzyl carbamothioate;carbamothioate is NC(=S)OCc1ccccc1.NC([O-])=S.[Na+].
What is the InChIKey of sodium;O-benzyl carbamothioate;carbamothioate?
The InChIKey is NPDLRMXPVGBHSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NOS.CH3NOS.Na/c9-8(11)10-6-7-4-2-1-3-5-7;2-1(3)4;/h1-5H,6H2,(H2,9,11);(H3,2,3,4);/q;;+1/p-1.
What are the key properties of sodium;O-benzyl carbamothioate;carbamothioate?
sodium;O-benzyl carbamothioate;carbamothioate has a molecular weight of 266.32 g/mol, XLogP of -2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;O-benzyl carbamothioate;carbamothioate is sourced from PubChem (CID 166769787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).