6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one

C11H13N3OS — CID 78207253

IUPAC6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one
SMILESCc1ccc(N2C(=S)NC(=O)CC2N)cc1
InChIInChI=1S/C11H13N3OS/c1-7-2-4-8(5-3-7)14-9(12)6-10(15)13-11(14)16/h2-5,9H,6,12H2,1H3,(H,13,15,16)
InChIKeyAHDALDBPTPZRHU-UHFFFAOYSA-N
MW235.31 g/mol
LogP0.89
Rot. Bonds1

About 6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one

6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 78207253) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID78207253
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one
SMILESCc1ccc(N2C(=S)NC(=O)CC2N)cc1
InChIInChI=1S/C11H13N3OS/c1-7-2-4-8(5-3-7)14-9(12)6-10(15)13-11(14)16/h2-5,9H,6,12H2,1H3,(H,13,15,16)
InChIKeyAHDALDBPTPZRHU-UHFFFAOYSA-N
XLogP0.89
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one 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

6-amino-1-(4-methoxyphenyl)-1,3-diazinane-2,4-dione
CID 44509447
(5S)-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 2376088
(5S)-5-methyl-1-(4-methylphenyl)imidazolidin-2-one
CID 170628875
6-phenyl-2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]-1,3-diazinan-4-one
CID 2800817
(3aS,6aS)-3-(4-fluorophenyl)-1-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 7119573
3,3-dimethyl-1-(4-methylphenyl)piperazine-2,5-dione
CID 64959294
(2E)-2-(4,6-dimethylpyrimidin-2-yl)imino-3-(4-methylphenyl)-6-oxo-1,3-diazinane-4-carboxylic acid
CID 135414601
1-(4-methylphenyl)-6-phenylpiperazine-2,5-dione
CID 64959343
1-(4-hydroxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 143669012
(5R)-5-[[(1R,2S)-2-aminocyclohexyl]iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 11905709
1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1402978
(3R,4S)-3-amino-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503614

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of 6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one (CID 78207253) is 6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for 6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for 6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one is Cc1ccc(N2C(=S)NC(=O)CC2N)cc1.
What is the InChIKey of 6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is AHDALDBPTPZRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-7-2-4-8(5-3-7)14-9(12)6-10(15)13-11(14)16/h2-5,9H,6,12H2,1H3,(H,13,15,16).
What are the key properties of 6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 235.31 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 78207253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).