2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile

C5H9N3S4 — CID 174889042

IUPAC2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile
SMILESC#N.S=C(S)NCCNC(=S)S
InChIInChI=1S/C4H8N2S4.CHN/c7-3(8)5-1-2-6-4(9)10;1-2/h1-2H2,(H2,5,7,8)(H2,6,9,10);1H
InChIKeyWAIBOZPIWOZEHG-UHFFFAOYSA-N
MW239.42 g/mol
LogP0.73
Rot. Bonds3

About 2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile

2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile (PubChem CID 174889042) has the molecular formula C5H9N3S4 and a molecular weight of 239.42 g/mol. Its IUPAC name is 2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile.

Molecular Properties

Compound Name2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile
PubChem CID174889042
Molecular FormulaC5H9N3S4
Molecular Weight239.42 g/mol
Exact Mass238.97
IUPAC Name2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile
SMILESC#N.S=C(S)NCCNC(=S)S
InChIInChI=1S/C4H8N2S4.CHN/c7-3(8)5-1-2-6-4(9)10;1-2/h1-2H2,(H2,5,7,8)(H2,6,9,10);1H
InChIKeyWAIBOZPIWOZEHG-UHFFFAOYSA-N
XLogP0.73
TPSA47.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.42
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile?
The IUPAC name of 2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile (CID 174889042) is 2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile.
What is the SMILES notation for 2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile?
The canonical SMILES for 2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile is C#N.S=C(S)NCCNC(=S)S.
What is the InChIKey of 2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile?
The InChIKey is WAIBOZPIWOZEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2S4.CHN/c7-3(8)5-1-2-6-4(9)10;1-2/h1-2H2,(H2,5,7,8)(H2,6,9,10);1H.
What are the key properties of 2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile?
2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile has a molecular weight of 239.42 g/mol, XLogP of 0.73, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dithiocarboxyamino)ethylcarbamodithioic acid;formonitrile is sourced from PubChem (CID 174889042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).