carbamothioic S-acid;carbamothioyl ethaneperoxoate

C4H8N2O4S2 — CID 88762129

IUPACcarbamothioic S-acid;carbamothioyl ethaneperoxoate
SMILESCC(=O)OOC(N)=S.NC(=O)S
InChIInChI=1S/C3H5NO3S.CH3NOS/c1-2(5)6-7-3(4)8;2-1(3)4/h1H3,(H2,4,8);(H3,2,3,4)
InChIKeyQBYGQPBWCONCFA-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.28
Rot. Bonds

About carbamothioic S-acid;carbamothioyl ethaneperoxoate

carbamothioic S-acid;carbamothioyl ethaneperoxoate (PubChem CID 88762129) has the molecular formula C4H8N2O4S2 and a molecular weight of 212.25 g/mol. Its IUPAC name is carbamothioic S-acid;carbamothioyl ethaneperoxoate.

Molecular Properties

Compound Namecarbamothioic S-acid;carbamothioyl ethaneperoxoate
PubChem CID88762129
Molecular FormulaC4H8N2O4S2
Molecular Weight212.25 g/mol
Exact Mass211.99
IUPAC Namecarbamothioic S-acid;carbamothioyl ethaneperoxoate
SMILESCC(=O)OOC(N)=S.NC(=O)S
InChIInChI=1S/C3H5NO3S.CH3NOS/c1-2(5)6-7-3(4)8;2-1(3)4/h1H3,(H2,4,8);(H3,2,3,4)
InChIKeyQBYGQPBWCONCFA-UHFFFAOYSA-N
XLogP-0.28
TPSA104.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

acetyl ethaneperoxoate;propan-2-one
CID 21225532
acetamide;carbamothioic S-acid
CID 160740835
acetyl ethaneperoxoate;rhodium
CID 175911498
acetyl ethaneperoxoate;ethane
CID 91004145
carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate
CID 88607211
bis(carbamothioic S-acid);methanethiol
CID 173288560
carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide
CID 88735839
carbamodithioic acid;N-hydroxyacetamide
CID 174762397
acetamide;ethanethioamide
CID 159993772
carbamothioic S-acid;O-(1,1-dimethoxyethyl) carbamothioate
CID 87774771
carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide
CID 88780943
acetyloxymethoxymethanedithioic acid
CID 175203705

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;carbamothioyl ethaneperoxoate?
The IUPAC name of carbamothioic S-acid;carbamothioyl ethaneperoxoate (CID 88762129) is carbamothioic S-acid;carbamothioyl ethaneperoxoate.
What is the SMILES notation for carbamothioic S-acid;carbamothioyl ethaneperoxoate?
The canonical SMILES for carbamothioic S-acid;carbamothioyl ethaneperoxoate is CC(=O)OOC(N)=S.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;carbamothioyl ethaneperoxoate?
The InChIKey is QBYGQPBWCONCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO3S.CH3NOS/c1-2(5)6-7-3(4)8;2-1(3)4/h1H3,(H2,4,8);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;carbamothioyl ethaneperoxoate?
carbamothioic S-acid;carbamothioyl ethaneperoxoate has a molecular weight of 212.25 g/mol, XLogP of -0.28, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;carbamothioyl ethaneperoxoate is sourced from PubChem (CID 88762129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).