butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid

C8H16N2S4 — CID 12812902

IUPACbutyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid
SMILESCCCCN(CCNC(=S)S)C(=S)S
InChIInChI=1S/C8H16N2S4/c1-2-3-5-10(8(13)14)6-4-9-7(11)12/h2-6H2,1H3,(H,13,14)(H2,9,11,12)
InChIKeyYORFIYHXKZUERA-UHFFFAOYSA-N
MW268.50 g/mol
LogP2.11
Rot. Bonds6

About butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid

butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid (PubChem CID 12812902) has the molecular formula C8H16N2S4 and a molecular weight of 268.50 g/mol. Its IUPAC name is butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid.

Molecular Properties

Compound Namebutyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid
PubChem CID12812902
Molecular FormulaC8H16N2S4
Molecular Weight268.50 g/mol
Exact Mass268.02
IUPAC Namebutyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid
SMILESCCCCN(CCNC(=S)S)C(=S)S
InChIInChI=1S/C8H16N2S4/c1-2-3-5-10(8(13)14)6-4-9-7(11)12/h2-6H2,1H3,(H,13,14)(H2,9,11,12)
InChIKeyYORFIYHXKZUERA-UHFFFAOYSA-N
XLogP2.11
TPSA15.27 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.50
LogP ≤ 52.11
H-Bond Donors ≤ 53
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

CID 159965791
CID 159965791
copper;dipropylcarbamodithioic acid;2-(dithiocarboxyamino)ethylcarbamodithioic acid
CID 157112774
butyl(pentyl)carbamodithioic acid;copper
CID 174686574
di(hexacosyl)carbamodithioic acid
CID 154512280
dipentylcarbamodithioic acid;sulfur monoxide
CID 158394198
dioctylcarbamodithioic acid;hydrate
CID 174703129
dibutylcarbamodithioic acid;propanenitrile
CID 174759598
2-(2,2-dimethylbutanoyloxy)ethyl-[3-(dithiocarboxyamino)propyl]carbamodithioic acid
CID 118000302
barium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid
CID 172833768
butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid
CID 102350729
decan-1-amine;decylcarbamodithioic acid
CID 71332408
pentyl(prop-2-enyl)carbamodithioic acid
CID 87918210

Frequently Asked Questions

What is the IUPAC name of butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid?
The IUPAC name of butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid (CID 12812902) is butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid.
What is the SMILES notation for butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid?
The canonical SMILES for butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid is CCCCN(CCNC(=S)S)C(=S)S.
What is the InChIKey of butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid?
The InChIKey is YORFIYHXKZUERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S4/c1-2-3-5-10(8(13)14)6-4-9-7(11)12/h2-6H2,1H3,(H,13,14)(H2,9,11,12).
What are the key properties of butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid?
butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid has a molecular weight of 268.50 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid is sourced from PubChem (CID 12812902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).