1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione

C9H11N5O2S — CID 166645955

IUPAC1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESCn1ccc(-n2c(=O)n(C)c(=O)n(C)c2=S)n1
InChIInChI=1S/C9H11N5O2S/c1-11-5-4-6(10-11)14-8(16)12(2)7(15)13(3)9(14)17/h4-5H,1-3H3
InChIKeyXPWAILIMJQNYIZ-UHFFFAOYSA-N
MW253.29 g/mol
LogP-0.66
Rot. Bonds1

About 1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione

1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione (PubChem CID 166645955) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
PubChem CID166645955
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESCn1ccc(-n2c(=O)n(C)c(=O)n(C)c2=S)n1
InChIInChI=1S/C9H11N5O2S/c1-11-5-4-6(10-11)14-8(16)12(2)7(15)13(3)9(14)17/h4-5H,1-3H3
InChIKeyXPWAILIMJQNYIZ-UHFFFAOYSA-N
XLogP-0.66
TPSA66.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione (CID 166645955) is 1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione is Cn1ccc(-n2c(=O)n(C)c(=O)n(C)c2=S)n1.
What is the InChIKey of 1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The InChIKey is XPWAILIMJQNYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-11-5-4-6(10-11)14-8(16)12(2)7(15)13(3)9(14)17/h4-5H,1-3H3.
What are the key properties of 1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione has a molecular weight of 253.29 g/mol, XLogP of -0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(1-methylpyrazol-3-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 166645955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).