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

C7H16N3NaO2S2 — CID 173214577

IUPACsodium;carbamothioic S-acid;hydride;piperidin-1-ylcarbamothioic S-acid
SMILESNC(=O)S.O=C(S)NN1CCCCC1.[H-].[Na+]
InChIInChI=1S/C6H12N2OS.CH3NOS.Na.H/c9-6(10)7-8-4-2-1-3-5-8;2-1(3)4;;/h1-5H2,(H2,7,9,10);(H3,2,3,4);;/q;;+1;-1
InChIKeyMMMDGUVVASNURS-UHFFFAOYSA-N
MW261.35 g/mol
LogP-1.86
Rot. Bonds1

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

sodium;carbamothioic S-acid;hydride;piperidin-1-ylcarbamothioic S-acid (PubChem CID 173214577) has the molecular formula C7H16N3NaO2S2 and a molecular weight of 261.35 g/mol. Its IUPAC name is sodium;carbamothioic S-acid;hydride;piperidin-1-ylcarbamothioic S-acid.

Molecular Properties

Compound Namesodium;carbamothioic S-acid;hydride;piperidin-1-ylcarbamothioic S-acid
PubChem CID173214577
Molecular FormulaC7H16N3NaO2S2
Molecular Weight261.35 g/mol
Exact Mass261.06
IUPAC Namesodium;carbamothioic S-acid;hydride;piperidin-1-ylcarbamothioic S-acid
SMILESNC(=O)S.O=C(S)NN1CCCCC1.[H-].[Na+]
InChIInChI=1S/C6H12N2OS.CH3NOS.Na.H/c9-6(10)7-8-4-2-1-3-5-8;2-1(3)4;;/h1-5H2,(H2,7,9,10);(H3,2,3,4);;/q;;+1;-1
InChIKeyMMMDGUVVASNURS-UHFFFAOYSA-N
XLogP-1.86
TPSA75.43 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 5-1.86
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;piperidin-1-ylcarbamothioic S-acid?
The IUPAC name of sodium;carbamothioic S-acid;hydride;piperidin-1-ylcarbamothioic S-acid (CID 173214577) is sodium;carbamothioic S-acid;hydride;piperidin-1-ylcarbamothioic S-acid.
What is the SMILES notation for sodium;carbamothioic S-acid;hydride;piperidin-1-ylcarbamothioic S-acid?
The canonical SMILES for sodium;carbamothioic S-acid;hydride;piperidin-1-ylcarbamothioic S-acid is NC(=O)S.O=C(S)NN1CCCCC1.[H-].[Na+].
What is the InChIKey of sodium;carbamothioic S-acid;hydride;piperidin-1-ylcarbamothioic S-acid?
The InChIKey is MMMDGUVVASNURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2OS.CH3NOS.Na.H/c9-6(10)7-8-4-2-1-3-5-8;2-1(3)4;;/h1-5H2,(H2,7,9,10);(H3,2,3,4);;/q;;+1;-1.
What are the key properties of sodium;carbamothioic S-acid;hydride;piperidin-1-ylcarbamothioic S-acid?
sodium;carbamothioic S-acid;hydride;piperidin-1-ylcarbamothioic S-acid has a molecular weight of 261.35 g/mol, XLogP of -1.86, 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;piperidin-1-ylcarbamothioic S-acid is sourced from PubChem (CID 173214577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).