1,3-benzodioxol-5-ylsulfanyl carbamimidothioate

C8H8N2O2S2 — CID 129154796

IUPAC1,3-benzodioxol-5-ylsulfanyl carbamimidothioate
SMILES[H]/N=C(\N)SSc1ccc2c(c1)OCO2
InChIInChI=1S/C8H8N2O2S2/c9-8(10)14-13-5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H3,9,10)
InChIKeyOWKOOFMWVYVQTH-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.05
Rot. Bonds2

About 1,3-benzodioxol-5-ylsulfanyl carbamimidothioate

1,3-benzodioxol-5-ylsulfanyl carbamimidothioate (PubChem CID 129154796) has the molecular formula C8H8N2O2S2 and a molecular weight of 228.30 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylsulfanyl carbamimidothioate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylsulfanyl carbamimidothioate
PubChem CID129154796
Molecular FormulaC8H8N2O2S2
Molecular Weight228.30 g/mol
Exact Mass228.00
IUPAC Name1,3-benzodioxol-5-ylsulfanyl carbamimidothioate
SMILES[H]/N=C(\N)SSc1ccc2c(c1)OCO2
InChIInChI=1S/C8H8N2O2S2/c9-8(10)14-13-5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H3,9,10)
InChIKeyOWKOOFMWVYVQTH-UHFFFAOYSA-N
XLogP2.05
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[6-(dimethylamino)-1,3-benzodioxol-5-yl] carbamimidothioate
CID 167039715
2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol
CID 117034555
5-(trifluoromethylsulfanyl)-1,3-benzodioxole
CID 117035921
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboximidamide
CID 115490183
3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine
CID 117033284
5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
CID 18712803
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzenecarboximidamide
CID 115478483
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzenecarboximidamide
CID 107279997
1,3-benzodioxole-5-thiol;methanamine
CID 142820646
methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate
CID 117035578
[1-(1,3-benzodioxol-5-ylsulfanyl)cyclobutyl]methanol
CID 117035033
1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanimine
CID 149036550

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylsulfanyl carbamimidothioate?
The IUPAC name of 1,3-benzodioxol-5-ylsulfanyl carbamimidothioate (CID 129154796) is 1,3-benzodioxol-5-ylsulfanyl carbamimidothioate.
What is the SMILES notation for 1,3-benzodioxol-5-ylsulfanyl carbamimidothioate?
The canonical SMILES for 1,3-benzodioxol-5-ylsulfanyl carbamimidothioate is [H]/N=C(\N)SSc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylsulfanyl carbamimidothioate?
The InChIKey is OWKOOFMWVYVQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S2/c9-8(10)14-13-5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H3,9,10).
What are the key properties of 1,3-benzodioxol-5-ylsulfanyl carbamimidothioate?
1,3-benzodioxol-5-ylsulfanyl carbamimidothioate has a molecular weight of 228.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylsulfanyl carbamimidothioate is sourced from PubChem (CID 129154796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).