sodium N-ethyl-N-phenylcarbamodithioate

C9H10NNaS2 — CID 23666483

IUPACsodium N-ethyl-N-phenylcarbamodithioate
SMILESCCN(C(=S)[S-])c1ccccc1.[Na+]
InChIInChI=1S/C9H11NS2.Na/c1-2-10(9(11)12)8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyPBOZLWAJUOCHAY-UHFFFAOYSA-M
MW219.31 g/mol
LogP-0.65
Rot. Bonds2

About sodium N-ethyl-N-phenylcarbamodithioate

sodium N-ethyl-N-phenylcarbamodithioate (PubChem CID 23666483) has the molecular formula C9H10NNaS2 and a molecular weight of 219.31 g/mol. Its IUPAC name is sodium N-ethyl-N-phenylcarbamodithioate.

Molecular Properties

Compound Namesodium N-ethyl-N-phenylcarbamodithioate
PubChem CID23666483
Molecular FormulaC9H10NNaS2
Molecular Weight219.31 g/mol
Exact Mass219.02
IUPAC Namesodium N-ethyl-N-phenylcarbamodithioate
SMILESCCN(C(=S)[S-])c1ccccc1.[Na+]
InChIInChI=1S/C9H11NS2.Na/c1-2-10(9(11)12)8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyPBOZLWAJUOCHAY-UHFFFAOYSA-M
XLogP-0.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-ethyl-N-phenylcarbamodithioate?
The IUPAC name of sodium N-ethyl-N-phenylcarbamodithioate (CID 23666483) is sodium N-ethyl-N-phenylcarbamodithioate.
What is the SMILES notation for sodium N-ethyl-N-phenylcarbamodithioate?
The canonical SMILES for sodium N-ethyl-N-phenylcarbamodithioate is CCN(C(=S)[S-])c1ccccc1.[Na+].
What is the InChIKey of sodium N-ethyl-N-phenylcarbamodithioate?
The InChIKey is PBOZLWAJUOCHAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NS2.Na/c1-2-10(9(11)12)8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium N-ethyl-N-phenylcarbamodithioate?
sodium N-ethyl-N-phenylcarbamodithioate has a molecular weight of 219.31 g/mol, XLogP of -0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-ethyl-N-phenylcarbamodithioate is sourced from PubChem (CID 23666483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).