(4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid

C6H14N2O6S3 — CID 45048013

IUPAC(4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid
SMILESO=S(=O)(O)O.[H]/N=C(\N)SC1CS(=O)(=O)CC1C
InChIInChI=1S/C6H12N2O2S2.H2O4S/c1-4-2-12(9,10)3-5(4)11-6(7)8;1-5(2,3)4/h4-5H,2-3H2,1H3,(H3,7,8);(H2,1,2,3,4)
InChIKeyRZGXHBIHXJAUDB-UHFFFAOYSA-N
MW306.39 g/mol
LogP-0.61
Rot. Bonds1

About (4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid

(4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid (PubChem CID 45048013) has the molecular formula C6H14N2O6S3 and a molecular weight of 306.39 g/mol. Its IUPAC name is (4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid.

Molecular Properties

Compound Name(4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid
PubChem CID45048013
Molecular FormulaC6H14N2O6S3
Molecular Weight306.39 g/mol
Exact Mass306.00
IUPAC Name(4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid
SMILESO=S(=O)(O)O.[H]/N=C(\N)SC1CS(=O)(=O)CC1C
InChIInChI=1S/C6H12N2O2S2.H2O4S/c1-4-2-12(9,10)3-5(4)11-6(7)8;1-5(2,3)4/h4-5H,2-3H2,1H3,(H3,7,8);(H2,1,2,3,4)
InChIKeyRZGXHBIHXJAUDB-UHFFFAOYSA-N
XLogP-0.61
TPSA158.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl] carbamimidothioate
CID 51421535
methyl carbamimidothioate sulfate
CID 21115369
(1-methylpiperidin-4-yl) carbamimidothioate
CID 164875555
[(1S,2S)-2-(1-hydroxyethenyl)cyclopropyl] carbamimidothioate
CID 118493191
1,1-dioxothiolane-3-carboximidamide
CID 61057340
4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 75459709
1,1-dioxothiolan-3-amine;sulfuric acid
CID 154884353
cycloheptyl carbamimidothioate
CID 82935855
(3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 97314694
cyclohexyl carbamimidothioate;hydrobromide
CID 13257205
[(3S,4S)-4-methyl-1,1-dioxothiolan-3-yl] methanesulfonate
CID 7039170
(4-methyl-1,1-dioxothiolan-3-yl) methanesulfonate
CID 3098774

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid?
The IUPAC name of (4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid (CID 45048013) is (4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid.
What is the SMILES notation for (4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid?
The canonical SMILES for (4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid is O=S(=O)(O)O.[H]/N=C(\N)SC1CS(=O)(=O)CC1C.
What is the InChIKey of (4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid?
The InChIKey is RZGXHBIHXJAUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S2.H2O4S/c1-4-2-12(9,10)3-5(4)11-6(7)8;1-5(2,3)4/h4-5H,2-3H2,1H3,(H3,7,8);(H2,1,2,3,4).
What are the key properties of (4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid?
(4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid has a molecular weight of 306.39 g/mol, XLogP of -0.61, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,1-dioxothiolan-3-yl) carbamimidothioate;sulfuric acid is sourced from PubChem (CID 45048013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).