sodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride

C4H11N2NaO4S2 — CID 175348112

IUPACsodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride
SMILESNC(=O)S.O=C(S)NCC(O)O.[H-].[Na+]
InChIInChI=1S/C3H7NO3S.CH3NOS.Na.H/c5-2(6)1-4-3(7)8;2-1(3)4;;/h2,5-6H,1H2,(H2,4,7,8);(H3,2,3,4);;/q;;+1;-1
InChIKeyCRYJKMWDLILLAS-UHFFFAOYSA-N
MW238.27 g/mol
LogP-3.95
Rot. Bonds2

About sodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride

sodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride (PubChem CID 175348112) has the molecular formula C4H11N2NaO4S2 and a molecular weight of 238.27 g/mol. Its IUPAC name is sodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride.

Molecular Properties

Compound Namesodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride
PubChem CID175348112
Molecular FormulaC4H11N2NaO4S2
Molecular Weight238.27 g/mol
Exact Mass238.01
IUPAC Namesodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride
SMILESNC(=O)S.O=C(S)NCC(O)O.[H-].[Na+]
InChIInChI=1S/C3H7NO3S.CH3NOS.Na.H/c5-2(6)1-4-3(7)8;2-1(3)4;;/h2,5-6H,1H2,(H2,4,7,8);(H3,2,3,4);;/q;;+1;-1
InChIKeyCRYJKMWDLILLAS-UHFFFAOYSA-N
XLogP-3.95
TPSA112.65 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.27
LogP ≤ 5-3.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 173162931
sodium;bis(carbamothioic S-acid);hydride;propane
CID 173458343
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CID 174982540
2-methylbutylcarbamothioic S-acid
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sodium;bis(carbamothioic S-acid);ethane;hydride;trihydrate
CID 173041470
sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid
CID 173274602
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N-(2,2-dihydroxyethyl)prop-2-enamide
CID 22929468

Frequently Asked Questions

What is the IUPAC name of sodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride?
The IUPAC name of sodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride (CID 175348112) is sodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride.
What is the SMILES notation for sodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride?
The canonical SMILES for sodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride is NC(=O)S.O=C(S)NCC(O)O.[H-].[Na+].
What is the InChIKey of sodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride?
The InChIKey is CRYJKMWDLILLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO3S.CH3NOS.Na.H/c5-2(6)1-4-3(7)8;2-1(3)4;;/h2,5-6H,1H2,(H2,4,7,8);(H3,2,3,4);;/q;;+1;-1.
What are the key properties of sodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride?
sodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride has a molecular weight of 238.27 g/mol, XLogP of -3.95, 2 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbamothioic S-acid;2,2-dihydroxyethylcarbamothioic S-acid;hydride is sourced from PubChem (CID 175348112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).