3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione

C7H8N2O3S — CID 10703189

IUPAC3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)C(=S=C(N)N)C(=O)O1
InChIInChI=1S/C7H8N2O3S/c1-3-2-4(10)5(6(11)12-3)13-7(8)9/h2H,8-9H2,1H3
InChIKeyRKJFSLCLMHOJQR-UHFFFAOYSA-N
MW200.22 g/mol
LogP-1.07
Rot. Bonds

About 3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione

3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione (PubChem CID 10703189) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione
PubChem CID10703189
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)C(=S=C(N)N)C(=O)O1
InChIInChI=1S/C7H8N2O3S/c1-3-2-4(10)5(6(11)12-3)13-7(8)9/h2H,8-9H2,1H3
InChIKeyRKJFSLCLMHOJQR-UHFFFAOYSA-N
XLogP-1.07
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione?
The IUPAC name of 3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione (CID 10703189) is 3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione.
What is the SMILES notation for 3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione?
The canonical SMILES for 3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione is CC1=CC(=O)C(=S=C(N)N)C(=O)O1.
What is the InChIKey of 3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione?
The InChIKey is RKJFSLCLMHOJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-3-2-4(10)5(6(11)12-3)13-7(8)9/h2H,8-9H2,1H3.
What are the key properties of 3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione?
3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione has a molecular weight of 200.22 g/mol, XLogP of -1.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene-lambda4-sulfanylidene)-6-methylpyran-2,4-dione is sourced from PubChem (CID 10703189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).