2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid

C7H13N3S6 — CID 87356493

IUPAC2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid
SMILESNCCN(CCN(C(=S)S)C(=S)S)C(=S)S
InChIInChI=1S/C7H13N3S6/c8-1-2-9(5(11)12)3-4-10(6(13)14)7(15)16/h1-4,8H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyAHWRLYWQDMGSTD-UHFFFAOYSA-N
MW331.60 g/mol
LogP1.19
Rot. Bonds5

About 2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid

2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid (PubChem CID 87356493) has the molecular formula C7H13N3S6 and a molecular weight of 331.60 g/mol. Its IUPAC name is 2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid.

Molecular Properties

Compound Name2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid
PubChem CID87356493
Molecular FormulaC7H13N3S6
Molecular Weight331.60 g/mol
Exact Mass330.94
IUPAC Name2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid
SMILESNCCN(CCN(C(=S)S)C(=S)S)C(=S)S
InChIInChI=1S/C7H13N3S6/c8-1-2-9(5(11)12)3-4-10(6(13)14)7(15)16/h1-4,8H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyAHWRLYWQDMGSTD-UHFFFAOYSA-N
XLogP1.19
TPSA32.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid?
The IUPAC name of 2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid (CID 87356493) is 2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid.
What is the SMILES notation for 2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid?
The canonical SMILES for 2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid is NCCN(CCN(C(=S)S)C(=S)S)C(=S)S.
What is the InChIKey of 2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid?
The InChIKey is AHWRLYWQDMGSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S6/c8-1-2-9(5(11)12)3-4-10(6(13)14)7(15)16/h1-4,8H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid?
2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid has a molecular weight of 331.60 g/mol, XLogP of 1.19, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl-[2-[bis(dithiocarboxy)amino]ethyl]carbamodithioic acid is sourced from PubChem (CID 87356493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).