CID 139243561

C4H5N2O2S — CID 139243561

IUPAC—
SMILESO=C1N[CH]C(O)C(=S)N1
InChIInChI=1S/C4H5N2O2S/c7-2-1-5-4(8)6-3(2)9/h1-2,7H,(H2,5,6,8,9)
InChIKeyCSPIVWUYCUPBQC-UHFFFAOYSA-N
MW145.16 g/mol
LogP-0.85
Rot. Bonds

About CID 139243561

CID 139243561 (PubChem CID 139243561) has the molecular formula C4H5N2O2S and a molecular weight of 145.16 g/mol.

Molecular Properties

Compound NameCID 139243561
PubChem CID139243561
Molecular FormulaC4H5N2O2S
Molecular Weight145.16 g/mol
Exact Mass145.01
IUPAC Name—
SMILESO=C1N[CH]C(O)C(=S)N1
InChIInChI=1S/C4H5N2O2S/c7-2-1-5-4(8)6-3(2)9/h1-2,7H,(H2,5,6,8,9)
InChIKeyCSPIVWUYCUPBQC-UHFFFAOYSA-N
XLogP-0.85
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 CID 139243561?
The IUPAC name of CID 139243561 (CID 139243561) is not available.
What is the SMILES notation for CID 139243561?
The canonical SMILES for CID 139243561 is O=C1N[CH]C(O)C(=S)N1.
What is the InChIKey of CID 139243561?
The InChIKey is CSPIVWUYCUPBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N2O2S/c7-2-1-5-4(8)6-3(2)9/h1-2,7H,(H2,5,6,8,9).
What are the key properties of CID 139243561?
CID 139243561 has a molecular weight of 145.16 g/mol, XLogP of -0.85, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139243561 is sourced from PubChem (CID 139243561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).