1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde

C5H7N3O2S — CID 173434141

IUPAC1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde
SMILESCN1C(=O)NC(=O)NC1C=S
InChIInChI=1S/C5H7N3O2S/c1-8-3(2-11)6-4(9)7-5(8)10/h2-3H,1H3,(H2,6,7,9,10)
InChIKeyUQTROTMWNAYFHE-UHFFFAOYSA-N
MW173.20 g/mol
LogP-0.32
Rot. Bonds1

About 1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde

1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde (PubChem CID 173434141) has the molecular formula C5H7N3O2S and a molecular weight of 173.20 g/mol. Its IUPAC name is 1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde.

Molecular Properties

Compound Name1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde
PubChem CID173434141
Molecular FormulaC5H7N3O2S
Molecular Weight173.20 g/mol
Exact Mass173.03
IUPAC Name1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde
SMILESCN1C(=O)NC(=O)NC1C=S
InChIInChI=1S/C5H7N3O2S/c1-8-3(2-11)6-4(9)7-5(8)10/h2-3H,1H3,(H2,6,7,9,10)
InChIKeyUQTROTMWNAYFHE-UHFFFAOYSA-N
XLogP-0.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde?
The IUPAC name of 1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde (CID 173434141) is 1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde.
What is the SMILES notation for 1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde?
The canonical SMILES for 1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde is CN1C(=O)NC(=O)NC1C=S.
What is the InChIKey of 1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde?
The InChIKey is UQTROTMWNAYFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2S/c1-8-3(2-11)6-4(9)7-5(8)10/h2-3H,1H3,(H2,6,7,9,10).
What are the key properties of 1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde?
1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde has a molecular weight of 173.20 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,6-dioxo-1,3,5-triazinane-2-carbothialdehyde is sourced from PubChem (CID 173434141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).