(5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H23N3O2S — CID 7336555

IUPAC(5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)[C@@H](/C=N/C23CC4CC(CC(C4)C2)C3)C(=O)NC1=S
InChIInChI=1S/C18H23N3O2S/c1-2-3-21-16(23)14(15(22)20-17(21)24)10-19-18-7-11-4-12(8-18)6-13(5-11)9-18/h2,10-14H,1,3-9H2,(H,20,22,24)/b19-10+/t11?,12?,13?,14-,18?/m0/s1
InChIKeyGQLYRSIZLOEGRY-DWSMBFPZSA-N
MW345.47 g/mol
LogP2.07
Rot. Bonds4

About (5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7336555) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7336555
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)[C@@H](/C=N/C23CC4CC(CC(C4)C2)C3)C(=O)NC1=S
InChIInChI=1S/C18H23N3O2S/c1-2-3-21-16(23)14(15(22)20-17(21)24)10-19-18-7-11-4-12(8-18)6-13(5-11)9-18/h2,10-14H,1,3-9H2,(H,20,22,24)/b19-10+/t11?,12?,13?,14-,18?/m0/s1
InChIKeyGQLYRSIZLOEGRY-DWSMBFPZSA-N
XLogP2.07
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-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 (5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7336555) is (5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)[C@@H](/C=N/C23CC4CC(CC(C4)C2)C3)C(=O)NC1=S.
What is the InChIKey of (5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GQLYRSIZLOEGRY-DWSMBFPZSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-2-3-21-16(23)14(15(22)20-17(21)24)10-19-18-7-11-4-12(8-18)6-13(5-11)9-18/h2,10-14H,1,3-9H2,(H,20,22,24)/b19-10+/t11?,12?,13?,14-,18?/m0/s1.
What are the key properties of (5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 345.47 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1-adamantyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7336555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).