3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione

C5H6N2O2S — CID 163367765

IUPAC3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(NS)c(=O)c1=O
InChIInChI=1S/C5H6N2O2S/c1-6-2-3(7-10)5(9)4(2)8/h6-7,10H,1H3
InChIKeyUFJGFLVNISTZMT-UHFFFAOYSA-N
MW158.18 g/mol
LogP-0.42
Rot. Bonds2

About 3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione

3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione (PubChem CID 163367765) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione
PubChem CID163367765
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(NS)c(=O)c1=O
InChIInChI=1S/C5H6N2O2S/c1-6-2-3(7-10)5(9)4(2)8/h6-7,10H,1H3
InChIKeyUFJGFLVNISTZMT-UHFFFAOYSA-N
XLogP-0.42
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione (CID 163367765) is 3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione is CNc1c(NS)c(=O)c1=O.
What is the InChIKey of 3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is UFJGFLVNISTZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-6-2-3(7-10)5(9)4(2)8/h6-7,10H,1H3.
What are the key properties of 3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione?
3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 158.18 g/mol, XLogP of -0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-(sulfanylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 163367765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).