2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide

C13H13N3O3S — CID 171347082

IUPAC2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CC1C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H13N3O3S/c1-7-4-2-3-5-9(7)14-10(17)6-8-11(18)15-13(20)16-12(8)19/h2-5,8H,6H2,1H3,(H,14,17)(H2,15,16,18,19,20)
InChIKeyVSJQNUBKXDITTN-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.47
Rot. Bonds3

About 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide

2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide (PubChem CID 171347082) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide
PubChem CID171347082
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CC1C(=O)NC(=S)NC1=O
InChIInChI=1S/C13H13N3O3S/c1-7-4-2-3-5-9(7)14-10(17)6-8-11(18)15-13(20)16-12(8)19/h2-5,8H,6H2,1H3,(H,14,17)(H2,15,16,18,19,20)
InChIKeyVSJQNUBKXDITTN-UHFFFAOYSA-N
XLogP0.47
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methylphenyl)acetamide
CID 75465802
2-(azetidin-3-yl)-N-(2-methylphenyl)acetamide
CID 64615932
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 11883464
2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 1214364
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-methylphenyl)acetamide
CID 79607846
2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(2-methylphenyl)acetamide
CID 7135812
2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135692169
N-(4-fluoro-2-methylphenyl)-2-(2-oxo-1,3-dihydroindol-3-yl)acetamide
CID 86867543
2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 135692170
N-(2-methylphenyl)-2-[(2R)-3-oxo-1-prop-2-enyl-2,4-dihydroquinoxalin-2-yl]acetamide
CID 25393557
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
N-(2-methylphenyl)-3-oxo-3-[(3S)-2-oxo-1,3-dihydroindol-3-yl]propanamide
CID 2337508

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide (CID 171347082) is 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CC1C(=O)NC(=S)NC1=O.
What is the InChIKey of 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide?
The InChIKey is VSJQNUBKXDITTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7-4-2-3-5-9(7)14-10(17)6-8-11(18)15-13(20)16-12(8)19/h2-5,8H,6H2,1H3,(H,14,17)(H2,15,16,18,19,20).
What are the key properties of 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide?
2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide has a molecular weight of 291.33 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 171347082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).