sodium N-benzylcarbamodithioate

C8H8NNaS2 — CID 23686905

IUPACsodium N-benzylcarbamodithioate
SMILESS=C([S-])NCc1ccccc1.[Na+]
InChIInChI=1S/C8H9NS2.Na/c10-8(11)9-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H2,9,10,11);/q;+1/p-1
InChIKeyXVKPYTQNRNMGEQ-UHFFFAOYSA-M
MW205.28 g/mol
LogP-1.39
Rot. Bonds2

About sodium N-benzylcarbamodithioate

sodium N-benzylcarbamodithioate (PubChem CID 23686905) has the molecular formula C8H8NNaS2 and a molecular weight of 205.28 g/mol. Its IUPAC name is sodium N-benzylcarbamodithioate.

Molecular Properties

Compound Namesodium N-benzylcarbamodithioate
PubChem CID23686905
Molecular FormulaC8H8NNaS2
Molecular Weight205.28 g/mol
Exact Mass205.00
IUPAC Namesodium N-benzylcarbamodithioate
SMILESS=C([S-])NCc1ccccc1.[Na+]
InChIInChI=1S/C8H9NS2.Na/c10-8(11)9-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H2,9,10,11);/q;+1/p-1
InChIKeyXVKPYTQNRNMGEQ-UHFFFAOYSA-M
XLogP-1.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
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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Related Compounds

N-Methylbenzylamine
CID 7669
Dibenzylamine
CID 7656
N,N'-Dibenzylthiourea
CID 838375
Dibenzylrubeanic acid
CID 678653
Isopropylbenzylamine
CID 66024
N-Ethylbenzylamine
CID 84352
Imidazole-2-thiol, 4-phenyl-
CID 1132611
N-Benzylethylenediamine
CID 77801
N-(Phenylmethyl)thiourea
CID 737375
N-2-Propyn-1-ylbenzenemethanamine
CID 99277
N-Propylbenzylamine
CID 74850
Sodium dibenzyldithiocarbamate
CID 4676203

Frequently Asked Questions

What is the IUPAC name of sodium N-benzylcarbamodithioate?
The IUPAC name of sodium N-benzylcarbamodithioate (CID 23686905) is sodium N-benzylcarbamodithioate.
What is the SMILES notation for sodium N-benzylcarbamodithioate?
The canonical SMILES for sodium N-benzylcarbamodithioate is S=C([S-])NCc1ccccc1.[Na+].
What is the InChIKey of sodium N-benzylcarbamodithioate?
The InChIKey is XVKPYTQNRNMGEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NS2.Na/c10-8(11)9-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H2,9,10,11);/q;+1/p-1.
What are the key properties of sodium N-benzylcarbamodithioate?
sodium N-benzylcarbamodithioate has a molecular weight of 205.28 g/mol, XLogP of -1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-benzylcarbamodithioate is sourced from PubChem (CID 23686905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).