2-carbamothioyloxyethylcarbamodithioic acid

C4H8N2OS3 — CID 172800881

IUPAC2-carbamothioyloxyethylcarbamodithioic acid
SMILESNC(=S)OCCNC(=S)S
InChIInChI=1S/C4H8N2OS3/c5-3(8)7-2-1-6-4(9)10/h1-2H2,(H2,5,8)(H2,6,9,10)
InChIKeyQVPJRHJALDFLTL-UHFFFAOYSA-N
MW196.32 g/mol
LogP0.05
Rot. Bonds3

About 2-carbamothioyloxyethylcarbamodithioic acid

2-carbamothioyloxyethylcarbamodithioic acid (PubChem CID 172800881) has the molecular formula C4H8N2OS3 and a molecular weight of 196.32 g/mol. Its IUPAC name is 2-carbamothioyloxyethylcarbamodithioic acid.

Molecular Properties

Compound Name2-carbamothioyloxyethylcarbamodithioic acid
PubChem CID172800881
Molecular FormulaC4H8N2OS3
Molecular Weight196.32 g/mol
Exact Mass195.98
IUPAC Name2-carbamothioyloxyethylcarbamodithioic acid
SMILESNC(=S)OCCNC(=S)S
InChIInChI=1S/C4H8N2OS3/c5-3(8)7-2-1-6-4(9)10/h1-2H2,(H2,5,8)(H2,6,9,10)
InChIKeyQVPJRHJALDFLTL-UHFFFAOYSA-N
XLogP0.05
TPSA47.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 50.05
H-Bond Donors ≤ 53
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-carbamothioyloxyethylcarbamodithioic acid?
The IUPAC name of 2-carbamothioyloxyethylcarbamodithioic acid (CID 172800881) is 2-carbamothioyloxyethylcarbamodithioic acid.
What is the SMILES notation for 2-carbamothioyloxyethylcarbamodithioic acid?
The canonical SMILES for 2-carbamothioyloxyethylcarbamodithioic acid is NC(=S)OCCNC(=S)S.
What is the InChIKey of 2-carbamothioyloxyethylcarbamodithioic acid?
The InChIKey is QVPJRHJALDFLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2OS3/c5-3(8)7-2-1-6-4(9)10/h1-2H2,(H2,5,8)(H2,6,9,10).
What are the key properties of 2-carbamothioyloxyethylcarbamodithioic acid?
2-carbamothioyloxyethylcarbamodithioic acid has a molecular weight of 196.32 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyloxyethylcarbamodithioic acid is sourced from PubChem (CID 172800881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).