CID 169125046

C7H15N2O2S- — CID 169125046

IUPAC—
SMILESCC.C[S-](=O)=NC(=O)C1(N)CC1
InChIInChI=1S/C5H9N2O2S.C2H6/c1-10(9)7-4(8)5(6)2-3-5;1-2/h2-3,6H2,1H3;1-2H3/q-1;
InChIKeyGGIMECXLXCQBOI-UHFFFAOYSA-N
MW191.28 g/mol
LogP0.81
Rot. Bonds1

About CID 169125046

CID 169125046 (PubChem CID 169125046) has the molecular formula C7H15N2O2S- and a molecular weight of 191.28 g/mol.

Molecular Properties

Compound NameCID 169125046
PubChem CID169125046
Molecular FormulaC7H15N2O2S-
Molecular Weight191.28 g/mol
Exact Mass191.09
IUPAC Name—
SMILESCC.C[S-](=O)=NC(=O)C1(N)CC1
InChIInChI=1S/C5H9N2O2S.C2H6/c1-10(9)7-4(8)5(6)2-3-5;1-2/h2-3,6H2,1H3;1-2H3/q-1;
InChIKeyGGIMECXLXCQBOI-UHFFFAOYSA-N
XLogP0.81
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze CID 169125046 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 CID 169125046?
The IUPAC name of CID 169125046 (CID 169125046) is not available.
What is the SMILES notation for CID 169125046?
The canonical SMILES for CID 169125046 is CC.C[S-](=O)=NC(=O)C1(N)CC1.
What is the InChIKey of CID 169125046?
The InChIKey is GGIMECXLXCQBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N2O2S.C2H6/c1-10(9)7-4(8)5(6)2-3-5;1-2/h2-3,6H2,1H3;1-2H3/q-1;.
What are the key properties of CID 169125046?
CID 169125046 has a molecular weight of 191.28 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169125046 is sourced from PubChem (CID 169125046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).