1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H21N3O2S — CID 7461678

IUPAC1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCC/N=C/C1C(=O)NC(=S)N(C2CC2)C1=O
InChIInChI=1S/C14H21N3O2S/c1-2-3-4-5-8-15-9-11-12(18)16-14(20)17(13(11)19)10-6-7-10/h9-11H,2-8H2,1H3,(H,16,18,20)/b15-9+
InChIKeyHCFCRQTVHBZFMI-OQLLNIDSSA-N
MW295.41 g/mol
LogP1.66
Rot. Bonds7

About 1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7461678) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7461678
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCC/N=C/C1C(=O)NC(=S)N(C2CC2)C1=O
InChIInChI=1S/C14H21N3O2S/c1-2-3-4-5-8-15-9-11-12(18)16-14(20)17(13(11)19)10-6-7-10/h9-11H,2-8H2,1H3,(H,16,18,20)/b15-9+
InChIKeyHCFCRQTVHBZFMI-OQLLNIDSSA-N
XLogP1.66
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione 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 1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7461678) is 1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCCC/N=C/C1C(=O)NC(=S)N(C2CC2)C1=O.
What is the InChIKey of 1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HCFCRQTVHBZFMI-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-2-3-4-5-8-15-9-11-12(18)16-14(20)17(13(11)19)10-6-7-10/h9-11H,2-8H2,1H3,(H,16,18,20)/b15-9+.
What are the key properties of 1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 295.41 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7461678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).