3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane

C6H12N2O2P2S — CID 159771212

IUPAC3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane
SMILESCNc1c(NC)c(=O)c1=O.P.P=S
InChIInChI=1S/C6H8N2O2.HPS.H3P/c1-7-3-4(8-2)6(10)5(3)9;1-2;/h7-8H,1-2H3;1H;1H3
InChIKeyNGDDZLRBYBWAKK-UHFFFAOYSA-N
MW238.19 g/mol
LogP0.02
Rot. Bonds2

About 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane

3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane (PubChem CID 159771212) has the molecular formula C6H12N2O2P2S and a molecular weight of 238.19 g/mol. Its IUPAC name is 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane.

Molecular Properties

Compound Name3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane
PubChem CID159771212
Molecular FormulaC6H12N2O2P2S
Molecular Weight238.19 g/mol
Exact Mass238.01
IUPAC Name3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane
SMILESCNc1c(NC)c(=O)c1=O.P.P=S
InChIInChI=1S/C6H8N2O2.HPS.H3P/c1-7-3-4(8-2)6(10)5(3)9;1-2;/h7-8H,1-2H3;1H;1H3
InChIKeyNGDDZLRBYBWAKK-UHFFFAOYSA-N
XLogP0.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane?
The IUPAC name of 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane (CID 159771212) is 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane.
What is the SMILES notation for 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane?
The canonical SMILES for 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane is CNc1c(NC)c(=O)c1=O.P.P=S.
What is the InChIKey of 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane?
The InChIKey is NGDDZLRBYBWAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.HPS.H3P/c1-7-3-4(8-2)6(10)5(3)9;1-2;/h7-8H,1-2H3;1H;1H3.
What are the key properties of 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane?
3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane has a molecular weight of 238.19 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;phosphane;sulfanylidenephosphane is sourced from PubChem (CID 159771212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).