[butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate

C20H31N5S4 — CID 89363296

IUPAC[butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCC(C#N)(C#N)C#N
InChIInChI=1S/C20H31N5S4/c1-4-7-11-24(12-8-5-2)18(26)28-29-19(27)25(13-9-6-3)14-10-20(15-21,16-22)17-23/h4-14H2,1-3H3
InChIKeyCCYYIRRLHYJNIM-UHFFFAOYSA-N
MW469.77 g/mol
LogP5.89
Rot. Bonds12

About [butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate

[butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate (PubChem CID 89363296) has the molecular formula C20H31N5S4 and a molecular weight of 469.77 g/mol. Its IUPAC name is [butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate.

Molecular Properties

Compound Name[butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate
PubChem CID89363296
Molecular FormulaC20H31N5S4
Molecular Weight469.77 g/mol
Exact Mass469.15
IUPAC Name[butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCC(C#N)(C#N)C#N
InChIInChI=1S/C20H31N5S4/c1-4-7-11-24(12-8-5-2)18(26)28-29-19(27)25(13-9-6-3)14-10-20(15-21,16-22)17-23/h4-14H2,1-3H3
InChIKeyCCYYIRRLHYJNIM-UHFFFAOYSA-N
XLogP5.89
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.77
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dibutylcarbamothioylsulfanyl N,N-dibutylcarbamodithioate;diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate
CID 90091780
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374
zinc;bis(dibutylcarbamothioylsulfanyl)lead;bis(N,N-dibutylcarbamodithioate)
CID 162392913
dibutylcarbamodithioic acid;propanenitrile
CID 174759598
1,1-dibutylthiourea;zinc
CID 175070562
N,N-dibutylcarbamodithioate;ethane;nickel(2+)
CID 162055102
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193
heptyl N,N-bis(2-cyanoethyl)carbamodithioate
CID 5228200
N,N-dibutylpropanethioamide
CID 45118577
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;gold
CID 87918592

Frequently Asked Questions

What is the IUPAC name of [butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate?
The IUPAC name of [butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate (CID 89363296) is [butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate.
What is the SMILES notation for [butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate?
The canonical SMILES for [butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate is CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCC(C#N)(C#N)C#N.
What is the InChIKey of [butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate?
The InChIKey is CCYYIRRLHYJNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5S4/c1-4-7-11-24(12-8-5-2)18(26)28-29-19(27)25(13-9-6-3)14-10-20(15-21,16-22)17-23/h4-14H2,1-3H3.
What are the key properties of [butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate?
[butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate has a molecular weight of 469.77 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(3,3,3-tricyanopropyl)carbamothioyl]sulfanyl N,N-dibutylcarbamodithioate is sourced from PubChem (CID 89363296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).