dithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid

C7H13N3S6 — CID 91120722

IUPACdithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid
SMILESS=C(S)NCCNCCN(C(=S)S)C(=S)S
InChIInChI=1S/C7H13N3S6/c11-5(12)9-2-1-8-3-4-10(6(13)14)7(15)16/h8H,1-4H2,(H,13,14)(H,15,16)(H2,9,11,12)
InChIKeyCXKYZIWQFZKNFK-UHFFFAOYSA-N
MW331.60 g/mol
LogP1.11
Rot. Bonds6

About dithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid

dithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid (PubChem CID 91120722) has the molecular formula C7H13N3S6 and a molecular weight of 331.60 g/mol. Its IUPAC name is dithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid.

Molecular Properties

Compound Namedithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid
PubChem CID91120722
Molecular FormulaC7H13N3S6
Molecular Weight331.60 g/mol
Exact Mass330.94
IUPAC Namedithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid
SMILESS=C(S)NCCNCCN(C(=S)S)C(=S)S
InChIInChI=1S/C7H13N3S6/c11-5(12)9-2-1-8-3-4-10(6(13)14)7(15)16/h8H,1-4H2,(H,13,14)(H,15,16)(H2,9,11,12)
InChIKeyCXKYZIWQFZKNFK-UHFFFAOYSA-N
XLogP1.11
TPSA27.30 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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 dithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid?
The IUPAC name of dithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid (CID 91120722) is dithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid.
What is the SMILES notation for dithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid?
The canonical SMILES for dithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid is S=C(S)NCCNCCN(C(=S)S)C(=S)S.
What is the InChIKey of dithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid?
The InChIKey is CXKYZIWQFZKNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S6/c11-5(12)9-2-1-8-3-4-10(6(13)14)7(15)16/h8H,1-4H2,(H,13,14)(H,15,16)(H2,9,11,12).
What are the key properties of dithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid?
dithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid has a molecular weight of 331.60 g/mol, XLogP of 1.11, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dithiocarboxy-[2-[2-(dithiocarboxyamino)ethylamino]ethyl]carbamodithioic acid is sourced from PubChem (CID 91120722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).