sodium N-benzyl-N-prop-2-enylcarbamodithioate

C11H12NNaS2 — CID 118484135

IUPACsodium N-benzyl-N-prop-2-enylcarbamodithioate
SMILESC=CCN(Cc1ccccc1)C(=S)[S-].[Na+]
InChIInChI=1S/C11H13NS2.Na/c1-2-8-12(11(13)14)9-10-6-4-3-5-7-10;/h2-7H,1,8-9H2,(H,13,14);/q;+1/p-1
InChIKeyKLXQNQMCLWYYFA-UHFFFAOYSA-M
MW245.35 g/mol
LogP-0.49
Rot. Bonds4

About sodium N-benzyl-N-prop-2-enylcarbamodithioate

sodium N-benzyl-N-prop-2-enylcarbamodithioate (PubChem CID 118484135) has the molecular formula C11H12NNaS2 and a molecular weight of 245.35 g/mol. Its IUPAC name is sodium N-benzyl-N-prop-2-enylcarbamodithioate.

Molecular Properties

Compound Namesodium N-benzyl-N-prop-2-enylcarbamodithioate
PubChem CID118484135
Molecular FormulaC11H12NNaS2
Molecular Weight245.35 g/mol
Exact Mass245.03
IUPAC Namesodium N-benzyl-N-prop-2-enylcarbamodithioate
SMILESC=CCN(Cc1ccccc1)C(=S)[S-].[Na+]
InChIInChI=1S/C11H13NS2.Na/c1-2-8-12(11(13)14)9-10-6-4-3-5-7-10;/h2-7H,1,8-9H2,(H,13,14);/q;+1/p-1
InChIKeyKLXQNQMCLWYYFA-UHFFFAOYSA-M
XLogP-0.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-prop-2-enylcarbamodithioate
CID 171600521
bis(N,N-dibenzylcarbamodithioate);zinc
CID 4641127
tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)
CID 164580455
2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid
CID 130696057
3-benzyl-1,1-bis(prop-2-enyl)thiourea
CID 19653097
N-benzyl-2-fluoro-N-prop-2-enylprop-2-enamide
CID 71369406
N-benzyl-2,2-dichloro-N-prop-2-enylacetamide
CID 10083827
1-benzyl-3-phenyl-1-prop-2-enylurea
CID 34697540
N-benzyl-3-hydroxy-N-prop-2-enylpent-4-enamide
CID 134893638
(E)-N-benzyl-4-phenyl-N-prop-2-enylbut-3-enamide
CID 66486277
N,N-dibenzylbut-3-enamide
CID 134848345
2-[benzyl(methyl)amino]-N,N-bis(prop-2-enyl)acetamide
CID 54808897

Frequently Asked Questions

What is the IUPAC name of sodium N-benzyl-N-prop-2-enylcarbamodithioate?
The IUPAC name of sodium N-benzyl-N-prop-2-enylcarbamodithioate (CID 118484135) is sodium N-benzyl-N-prop-2-enylcarbamodithioate.
What is the SMILES notation for sodium N-benzyl-N-prop-2-enylcarbamodithioate?
The canonical SMILES for sodium N-benzyl-N-prop-2-enylcarbamodithioate is C=CCN(Cc1ccccc1)C(=S)[S-].[Na+].
What is the InChIKey of sodium N-benzyl-N-prop-2-enylcarbamodithioate?
The InChIKey is KLXQNQMCLWYYFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NS2.Na/c1-2-8-12(11(13)14)9-10-6-4-3-5-7-10;/h2-7H,1,8-9H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium N-benzyl-N-prop-2-enylcarbamodithioate?
sodium N-benzyl-N-prop-2-enylcarbamodithioate has a molecular weight of 245.35 g/mol, XLogP of -0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-benzyl-N-prop-2-enylcarbamodithioate is sourced from PubChem (CID 118484135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).