(3-amino-3-oxopropylidene)carbamodithioic acid

C4H6N2OS2 — CID 141048341

IUPAC(3-amino-3-oxopropylidene)carbamodithioic acid
SMILESNC(=O)CC=NC(=S)S
InChIInChI=1S/C4H6N2OS2/c5-3(7)1-2-6-4(8)9/h2H,1H2,(H2,5,7)(H,8,9)
InChIKeyPZXUREYEKYWPDE-UHFFFAOYSA-N
MW162.24 g/mol
LogP0.15
Rot. Bonds2

About (3-amino-3-oxopropylidene)carbamodithioic acid

(3-amino-3-oxopropylidene)carbamodithioic acid (PubChem CID 141048341) has the molecular formula C4H6N2OS2 and a molecular weight of 162.24 g/mol. Its IUPAC name is (3-amino-3-oxopropylidene)carbamodithioic acid.

Molecular Properties

Compound Name(3-amino-3-oxopropylidene)carbamodithioic acid
PubChem CID141048341
Molecular FormulaC4H6N2OS2
Molecular Weight162.24 g/mol
Exact Mass161.99
IUPAC Name(3-amino-3-oxopropylidene)carbamodithioic acid
SMILESNC(=O)CC=NC(=S)S
InChIInChI=1S/C4H6N2OS2/c5-3(7)1-2-6-4(8)9/h2H,1H2,(H2,5,7)(H,8,9)
InChIKeyPZXUREYEKYWPDE-UHFFFAOYSA-N
XLogP0.15
TPSA55.45 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (3-amino-3-oxopropylidene)carbamodithioic acid?
The IUPAC name of (3-amino-3-oxopropylidene)carbamodithioic acid (CID 141048341) is (3-amino-3-oxopropylidene)carbamodithioic acid.
What is the SMILES notation for (3-amino-3-oxopropylidene)carbamodithioic acid?
The canonical SMILES for (3-amino-3-oxopropylidene)carbamodithioic acid is NC(=O)CC=NC(=S)S.
What is the InChIKey of (3-amino-3-oxopropylidene)carbamodithioic acid?
The InChIKey is PZXUREYEKYWPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2OS2/c5-3(7)1-2-6-4(8)9/h2H,1H2,(H2,5,7)(H,8,9).
What are the key properties of (3-amino-3-oxopropylidene)carbamodithioic acid?
(3-amino-3-oxopropylidene)carbamodithioic acid has a molecular weight of 162.24 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropylidene)carbamodithioic acid is sourced from PubChem (CID 141048341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).