dibutylcarbamodithioic acid;propanenitrile

C12H24N2S2 — CID 174759598

IUPACdibutylcarbamodithioic acid;propanenitrile
SMILESCCC#N.CCCCN(CCCC)C(=S)S
InChIInChI=1S/C9H19NS2.C3H5N/c1-3-5-7-10(9(11)12)8-6-4-2;1-2-3-4/h3-8H2,1-2H3,(H,11,12);2H2,1H3
InChIKeyDCYNHUFIQRTVPQ-UHFFFAOYSA-N
MW260.47 g/mol
LogP4.02
Rot. Bonds6

About dibutylcarbamodithioic acid;propanenitrile

dibutylcarbamodithioic acid;propanenitrile (PubChem CID 174759598) has the molecular formula C12H24N2S2 and a molecular weight of 260.47 g/mol. Its IUPAC name is dibutylcarbamodithioic acid;propanenitrile.

Molecular Properties

Compound Namedibutylcarbamodithioic acid;propanenitrile
PubChem CID174759598
Molecular FormulaC12H24N2S2
Molecular Weight260.47 g/mol
Exact Mass260.14
IUPAC Namedibutylcarbamodithioic acid;propanenitrile
SMILESCCC#N.CCCCN(CCCC)C(=S)S
InChIInChI=1S/C9H19NS2.C3H5N/c1-3-5-7-10(9(11)12)8-6-4-2;1-2-3-4/h3-8H2,1-2H3,(H,11,12);2H2,1H3
InChIKeyDCYNHUFIQRTVPQ-UHFFFAOYSA-N
XLogP4.02
TPSA27.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butyl(pentyl)carbamodithioic acid;copper
CID 174686574
dioctylcarbamodithioic acid;hydrate
CID 174703129
di(hexacosyl)carbamodithioic acid
CID 154512280
dipentylcarbamodithioic acid;sulfur monoxide
CID 158394198
butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid
CID 12812902
butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid
CID 102350729
pentyl(prop-2-enyl)carbamodithioic acid
CID 87918210
octadecyl(prop-2-enyl)carbamodithioic acid
CID 132820438
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374
N,N-dibutylpropanethioamide
CID 45118577

Frequently Asked Questions

What is the IUPAC name of dibutylcarbamodithioic acid;propanenitrile?
The IUPAC name of dibutylcarbamodithioic acid;propanenitrile (CID 174759598) is dibutylcarbamodithioic acid;propanenitrile.
What is the SMILES notation for dibutylcarbamodithioic acid;propanenitrile?
The canonical SMILES for dibutylcarbamodithioic acid;propanenitrile is CCC#N.CCCCN(CCCC)C(=S)S.
What is the InChIKey of dibutylcarbamodithioic acid;propanenitrile?
The InChIKey is DCYNHUFIQRTVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS2.C3H5N/c1-3-5-7-10(9(11)12)8-6-4-2;1-2-3-4/h3-8H2,1-2H3,(H,11,12);2H2,1H3.
What are the key properties of dibutylcarbamodithioic acid;propanenitrile?
dibutylcarbamodithioic acid;propanenitrile has a molecular weight of 260.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutylcarbamodithioic acid;propanenitrile is sourced from PubChem (CID 174759598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).