sodium N,N-bis(2-methylpropyl)carbamodithioate

C9H18NNaS2 — CID 23666732

IUPACsodium N,N-bis(2-methylpropyl)carbamodithioate
SMILESCC(C)CN(CC(C)C)C(=S)[S-].[Na+]
InChIInChI=1S/C9H19NS2.Na/c1-7(2)5-10(9(11)12)6-8(3)4;/h7-8H,5-6H2,1-4H3,(H,11,12);/q;+1/p-1
InChIKeyIUAIJFLWVIJYQA-UHFFFAOYSA-M
MW227.37 g/mol
LogP-0.56
Rot. Bonds4

About sodium N,N-bis(2-methylpropyl)carbamodithioate

sodium N,N-bis(2-methylpropyl)carbamodithioate (PubChem CID 23666732) has the molecular formula C9H18NNaS2 and a molecular weight of 227.37 g/mol. Its IUPAC name is sodium N,N-bis(2-methylpropyl)carbamodithioate.

Molecular Properties

Compound Namesodium N,N-bis(2-methylpropyl)carbamodithioate
PubChem CID23666732
Molecular FormulaC9H18NNaS2
Molecular Weight227.37 g/mol
Exact Mass227.08
IUPAC Namesodium N,N-bis(2-methylpropyl)carbamodithioate
SMILESCC(C)CN(CC(C)C)C(=S)[S-].[Na+]
InChIInChI=1S/C9H19NS2.Na/c1-7(2)5-10(9(11)12)6-8(3)4;/h7-8H,5-6H2,1-4H3,(H,11,12);/q;+1/p-1
InChIKeyIUAIJFLWVIJYQA-UHFFFAOYSA-M
XLogP-0.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 5-0.56
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,N-bis(2-methylpropyl)carbamodithioate?
The IUPAC name of sodium N,N-bis(2-methylpropyl)carbamodithioate (CID 23666732) is sodium N,N-bis(2-methylpropyl)carbamodithioate.
What is the SMILES notation for sodium N,N-bis(2-methylpropyl)carbamodithioate?
The canonical SMILES for sodium N,N-bis(2-methylpropyl)carbamodithioate is CC(C)CN(CC(C)C)C(=S)[S-].[Na+].
What is the InChIKey of sodium N,N-bis(2-methylpropyl)carbamodithioate?
The InChIKey is IUAIJFLWVIJYQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NS2.Na/c1-7(2)5-10(9(11)12)6-8(3)4;/h7-8H,5-6H2,1-4H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium N,N-bis(2-methylpropyl)carbamodithioate?
sodium N,N-bis(2-methylpropyl)carbamodithioate has a molecular weight of 227.37 g/mol, XLogP of -0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N,N-bis(2-methylpropyl)carbamodithioate is sourced from PubChem (CID 23666732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).