sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid

C6H14N3NaO2S2 — CID 173274602

IUPACsodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid
SMILESNC(=O)S.O=C(S)NN1CCCC1.[H-].[Na+]
InChIInChI=1S/C5H10N2OS.CH3NOS.Na.H/c8-5(9)6-7-3-1-2-4-7;2-1(3)4;;/h1-4H2,(H2,6,8,9);(H3,2,3,4);;/q;;+1;-1
InChIKeyPVHQUAIDHHHDEI-UHFFFAOYSA-N
MW247.32 g/mol
LogP-2.25
Rot. Bonds1

About sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid

sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid (PubChem CID 173274602) has the molecular formula C6H14N3NaO2S2 and a molecular weight of 247.32 g/mol. Its IUPAC name is sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid.

Molecular Properties

Compound Namesodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid
PubChem CID173274602
Molecular FormulaC6H14N3NaO2S2
Molecular Weight247.32 g/mol
Exact Mass247.04
IUPAC Namesodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid
SMILESNC(=O)S.O=C(S)NN1CCCC1.[H-].[Na+]
InChIInChI=1S/C5H10N2OS.CH3NOS.Na.H/c8-5(9)6-7-3-1-2-4-7;2-1(3)4;;/h1-4H2,(H2,6,8,9);(H3,2,3,4);;/q;;+1;-1
InChIKeyPVHQUAIDHHHDEI-UHFFFAOYSA-N
XLogP-2.25
TPSA75.43 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid?
The IUPAC name of sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid (CID 173274602) is sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid.
What is the SMILES notation for sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid?
The canonical SMILES for sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid is NC(=O)S.O=C(S)NN1CCCC1.[H-].[Na+].
What is the InChIKey of sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid?
The InChIKey is PVHQUAIDHHHDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2OS.CH3NOS.Na.H/c8-5(9)6-7-3-1-2-4-7;2-1(3)4;;/h1-4H2,(H2,6,8,9);(H3,2,3,4);;/q;;+1;-1.
What are the key properties of sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid?
sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid has a molecular weight of 247.32 g/mol, XLogP of -2.25, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbamothioic S-acid;hydride;pyrrolidin-1-ylcarbamothioic S-acid is sourced from PubChem (CID 173274602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).