sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride

C8H19N2NaO2S2 — CID 173333839

IUPACsodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride
SMILESCCCN(CCC)C(=O)S.NC(=O)S.[H-].[Na+]
InChIInChI=1S/C7H15NOS.CH3NOS.Na.H/c1-3-5-8(6-4-2)7(9)10;2-1(3)4;;/h3-6H2,1-2H3,(H,9,10);(H3,2,3,4);;/q;;+1;-1
InChIKeyDPOXELFQKVQNES-UHFFFAOYSA-N
MW262.38 g/mol
LogP-0.73
Rot. Bonds4

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

sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride (PubChem CID 173333839) has the molecular formula C8H19N2NaO2S2 and a molecular weight of 262.38 g/mol. Its IUPAC name is sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride.

Molecular Properties

Compound Namesodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride
PubChem CID173333839
Molecular FormulaC8H19N2NaO2S2
Molecular Weight262.38 g/mol
Exact Mass262.08
IUPAC Namesodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride
SMILESCCCN(CCC)C(=O)S.NC(=O)S.[H-].[Na+]
InChIInChI=1S/C7H15NOS.CH3NOS.Na.H/c1-3-5-8(6-4-2)7(9)10;2-1(3)4;;/h3-6H2,1-2H3,(H,9,10);(H3,2,3,4);;/q;;+1;-1
InChIKeyDPOXELFQKVQNES-UHFFFAOYSA-N
XLogP-0.73
TPSA63.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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;dipropylcarbamothioic S-acid;hydride?
The IUPAC name of sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride (CID 173333839) is sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride.
What is the SMILES notation for sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride?
The canonical SMILES for sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride is CCCN(CCC)C(=O)S.NC(=O)S.[H-].[Na+].
What is the InChIKey of sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride?
The InChIKey is DPOXELFQKVQNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS.CH3NOS.Na.H/c1-3-5-8(6-4-2)7(9)10;2-1(3)4;;/h3-6H2,1-2H3,(H,9,10);(H3,2,3,4);;/q;;+1;-1.
What are the key properties of sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride?
sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride has a molecular weight of 262.38 g/mol, XLogP of -0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride is sourced from PubChem (CID 173333839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).