disodium;bis(N,N-dipropylcarbamodithioate);trihydrate

C14H34N2Na2O3S4 — CID 159566089

IUPACdisodium;bis(N,N-dipropylcarbamodithioate);trihydrate
SMILESCCCN(CCC)C(=S)[S-].CCCN(CCC)C(=S)[S-].O.O.O.[Na+].[Na+]
InChIInChI=1S/2C7H15NS2.2Na.3H2O/c2*1-3-5-8(6-4-2)7(9)10;;;;;/h2*3-6H2,1-2H3,(H,9,10);;;3*1H2/q;;2*+1;;;/p-2
InChIKeyOWKQXFGJXUERHD-UHFFFAOYSA-L
MW452.69 g/mol
LogP-4.59
Rot. Bonds8

About disodium;bis(N,N-dipropylcarbamodithioate);trihydrate

disodium;bis(N,N-dipropylcarbamodithioate);trihydrate (PubChem CID 159566089) has the molecular formula C14H34N2Na2O3S4 and a molecular weight of 452.69 g/mol. Its IUPAC name is disodium;bis(N,N-dipropylcarbamodithioate);trihydrate.

Molecular Properties

Compound Namedisodium;bis(N,N-dipropylcarbamodithioate);trihydrate
PubChem CID159566089
Molecular FormulaC14H34N2Na2O3S4
Molecular Weight452.69 g/mol
Exact Mass452.12
IUPAC Namedisodium;bis(N,N-dipropylcarbamodithioate);trihydrate
SMILESCCCN(CCC)C(=S)[S-].CCCN(CCC)C(=S)[S-].O.O.O.[Na+].[Na+]
InChIInChI=1S/2C7H15NS2.2Na.3H2O/c2*1-3-5-8(6-4-2)7(9)10;;;;;/h2*3-6H2,1-2H3,(H,9,10);;;3*1H2/q;;2*+1;;;/p-2
InChIKeyOWKQXFGJXUERHD-UHFFFAOYSA-L
XLogP-4.59
TPSA100.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.69
LogP ≤ 5-4.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

sodium N,N-dipropylcarbamodithioate
CID 539731
sodium N,N-dihexylcarbamodithioate
CID 23671974
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374
CID 22164562
CID 22164562
bis(N,N-dipentylcarbamodithioate);zinc
CID 3544047
N,N-diethylcarbamodithioate
CID 28343
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
N,N-dibutylcarbamodithioate;ethane;nickel(2+)
CID 162055102
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193

Frequently Asked Questions

What is the IUPAC name of disodium;bis(N,N-dipropylcarbamodithioate);trihydrate?
The IUPAC name of disodium;bis(N,N-dipropylcarbamodithioate);trihydrate (CID 159566089) is disodium;bis(N,N-dipropylcarbamodithioate);trihydrate.
What is the SMILES notation for disodium;bis(N,N-dipropylcarbamodithioate);trihydrate?
The canonical SMILES for disodium;bis(N,N-dipropylcarbamodithioate);trihydrate is CCCN(CCC)C(=S)[S-].CCCN(CCC)C(=S)[S-].O.O.O.[Na+].[Na+].
What is the InChIKey of disodium;bis(N,N-dipropylcarbamodithioate);trihydrate?
The InChIKey is OWKQXFGJXUERHD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H15NS2.2Na.3H2O/c2*1-3-5-8(6-4-2)7(9)10;;;;;/h2*3-6H2,1-2H3,(H,9,10);;;3*1H2/q;;2*+1;;;/p-2.
What are the key properties of disodium;bis(N,N-dipropylcarbamodithioate);trihydrate?
disodium;bis(N,N-dipropylcarbamodithioate);trihydrate has a molecular weight of 452.69 g/mol, XLogP of -4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(N,N-dipropylcarbamodithioate);trihydrate is sourced from PubChem (CID 159566089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).