3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea

C6H13N3O2S2 — CID 82287182

IUPAC3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
SMILESCN(C(=S)NN)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H13N3O2S2/c1-9(6(12)8-7)5-2-3-13(10,11)4-5/h5H,2-4,7H2,1H3,(H,8,12)
InChIKeyXRFYWEAYWDROEA-UHFFFAOYSA-N
MW223.32 g/mol
LogP-1.15
Rot. Bonds1

About 3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea

3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea (PubChem CID 82287182) has the molecular formula C6H13N3O2S2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea.

Molecular Properties

Compound Name3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
PubChem CID82287182
Molecular FormulaC6H13N3O2S2
Molecular Weight223.32 g/mol
Exact Mass223.04
IUPAC Name3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
SMILESCN(C(=S)NN)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H13N3O2S2/c1-9(6(12)8-7)5-2-3-13(10,11)4-5/h5H,2-4,7H2,1H3,(H,8,12)
InChIKeyXRFYWEAYWDROEA-UHFFFAOYSA-N
XLogP-1.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 115573005
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea
CID 16564052
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
azanium (1,1-dioxothiolan-3-yl)-methylcarbamodithioic acid
CID 21177645
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea
CID 113218995
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea?
The IUPAC name of 3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea (CID 82287182) is 3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea.
What is the SMILES notation for 3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea?
The canonical SMILES for 3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea is CN(C(=S)NN)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea?
The InChIKey is XRFYWEAYWDROEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2S2/c1-9(6(12)8-7)5-2-3-13(10,11)4-5/h5H,2-4,7H2,1H3,(H,8,12).
What are the key properties of 3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea?
3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea has a molecular weight of 223.32 g/mol, XLogP of -1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea is sourced from PubChem (CID 82287182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).