sodium N,N-dibutylcarbamodithioate

C9H18NNaS2 — CID 546717

IUPACsodium N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)[S-].[Na+]
InChIInChI=1S/C9H19NS2.Na/c1-3-5-7-10(9(11)12)8-6-4-2;/h3-8H2,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyHUMLQUKVJARKRN-UHFFFAOYSA-M
MW227.37 g/mol
LogP-0.28
Rot. Bonds6

About sodium N,N-dibutylcarbamodithioate

sodium N,N-dibutylcarbamodithioate (PubChem CID 546717) has the molecular formula C9H18NNaS2 and a molecular weight of 227.37 g/mol. Its IUPAC name is sodium N,N-dibutylcarbamodithioate.

Molecular Properties

Compound Namesodium N,N-dibutylcarbamodithioate
PubChem CID546717
Molecular FormulaC9H18NNaS2
Molecular Weight227.37 g/mol
Exact Mass227.08
IUPAC Namesodium N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)[S-].[Na+]
InChIInChI=1S/C9H19NS2.Na/c1-3-5-7-10(9(11)12)8-6-4-2;/h3-8H2,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyHUMLQUKVJARKRN-UHFFFAOYSA-M
XLogP-0.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 5-0.28
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'}

Analyze sodium N,N-dibutylcarbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dibutyldithiocarbamic acid
CID 8685
Carbamodithioic acid, N,N-bis(2-methylpropyl)-, sodium salt (1:1)
CID 23666732
Tetrapropylthiuram disulfide
CID 17368
Sodium dipropyldithiocarbamate
CID 539731
Dihexylcarbamodithioic acid
CID 23671974
Butyl(ethyl)carbamodithioic acid
CID 70696148
Stannane, ((dibutyldithiocarbamoyl)oxy)tributyl-
CID 3050818
Potassium dibutyldithiocarbamate
CID 23667650
N,N-dibutylmethanethioamide
CID 350618
[ethyl(propyl)carbamothioyl]sulfanyl N-ethyl-N-propylcarbamodithioate
CID 152932968
Carbamodithioic acid, dipentyl-
CID 84875
N-ethyl-N-butyldithiocarbamic acid
CID 421832

Frequently Asked Questions

What is the IUPAC name of sodium N,N-dibutylcarbamodithioate?
The IUPAC name of sodium N,N-dibutylcarbamodithioate (CID 546717) is sodium N,N-dibutylcarbamodithioate.
What is the SMILES notation for sodium N,N-dibutylcarbamodithioate?
The canonical SMILES for sodium N,N-dibutylcarbamodithioate is CCCCN(CCCC)C(=S)[S-].[Na+].
What is the InChIKey of sodium N,N-dibutylcarbamodithioate?
The InChIKey is HUMLQUKVJARKRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NS2.Na/c1-3-5-7-10(9(11)12)8-6-4-2;/h3-8H2,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium N,N-dibutylcarbamodithioate?
sodium N,N-dibutylcarbamodithioate has a molecular weight of 227.37 g/mol, XLogP of -0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N,N-dibutylcarbamodithioate is sourced from PubChem (CID 546717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).