N-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide

C12H11N3O2S — CID 770157

IUPACN-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide
SMILESO=C(NCn1ccc(=O)[nH]c1=S)c1ccccc1
InChIInChI=1S/C12H11N3O2S/c16-10-6-7-15(12(18)14-10)8-13-11(17)9-4-2-1-3-5-9/h1-7H,8H2,(H,13,17)(H,14,16,18)
InChIKeyQEYODQNJDBDVDN-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.29
Rot. Bonds3

About N-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide

N-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide (PubChem CID 770157) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is N-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide
PubChem CID770157
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC NameN-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide
SMILESO=C(NCn1ccc(=O)[nH]c1=S)c1ccccc1
InChIInChI=1S/C12H11N3O2S/c16-10-6-7-15(12(18)14-10)8-13-11(17)9-4-2-1-3-5-9/h1-7H,8H2,(H,13,17)(H,14,16,18)
InChIKeyQEYODQNJDBDVDN-UHFFFAOYSA-N
XLogP1.29
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide 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 N-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide?
The IUPAC name of N-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide (CID 770157) is N-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide?
The canonical SMILES for N-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide is O=C(NCn1ccc(=O)[nH]c1=S)c1ccccc1.
What is the InChIKey of N-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide?
The InChIKey is QEYODQNJDBDVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c16-10-6-7-15(12(18)14-10)8-13-11(17)9-4-2-1-3-5-9/h1-7H,8H2,(H,13,17)(H,14,16,18).
What are the key properties of N-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide?
N-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide has a molecular weight of 261.31 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methyl]benzamide is sourced from PubChem (CID 770157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).