azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid

C6H15N2O2S3+ — CID 21177645

IUPACazanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid
SMILESCN(C(=S)S)C1CCS(=O)(=O)C1.[NH4+]
InChIInChI=1S/C6H11NO2S3.H3N/c1-7(6(10)11)5-2-3-12(8,9)4-5;/h5H,2-4H2,1H3,(H,10,11);1H3/p+1
InChIKeyQGVSJKMXDDBQFY-UHFFFAOYSA-O
MW243.40 g/mol
LogP0.70
Rot. Bonds1

About azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid

azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid (PubChem CID 21177645) has the molecular formula C6H15N2O2S3+ and a molecular weight of 243.40 g/mol. Its IUPAC name is azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid.

Molecular Properties

Compound Nameazanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid
PubChem CID21177645
Molecular FormulaC6H15N2O2S3+
Molecular Weight243.40 g/mol
Exact Mass243.03
IUPAC Nameazanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid
SMILESCN(C(=S)S)C1CCS(=O)(=O)C1.[NH4+]
InChIInChI=1S/C6H11NO2S3.H3N/c1-7(6(10)11)5-2-3-12(8,9)4-5;/h5H,2-4H2,1H3,(H,10,11);1H3/p+1
InChIKeyQGVSJKMXDDBQFY-UHFFFAOYSA-O
XLogP0.70
TPSA73.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
potassium N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
CID 2772232
[[(3S)-1,1-dioxothiolan-3-yl]-methylcarbamothioyl]sulfanyl N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 6580252
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 82287182
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 115573005
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105
1-(1,1-dioxothiolan-3-yl)-2-hydroxy-1-methylguanidine
CID 62481876
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907

Frequently Asked Questions

What is the IUPAC name of azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid?
The IUPAC name of azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid (CID 21177645) is azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid.
What is the SMILES notation for azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid?
The canonical SMILES for azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid is CN(C(=S)S)C1CCS(=O)(=O)C1.[NH4+].
What is the InChIKey of azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid?
The InChIKey is QGVSJKMXDDBQFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11NO2S3.H3N/c1-7(6(10)11)5-2-3-12(8,9)4-5;/h5H,2-4H2,1H3,(H,10,11);1H3/p+1.
What are the key properties of azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid?
azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid has a molecular weight of 243.40 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid is sourced from PubChem (CID 21177645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).