(5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

C21H24N2O3S — CID 18531161

IUPAC(5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCC(N1C(=O)NC(=O)/C(=C\c2cccs2)C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24N2O3S/c1-12(21-9-13-5-14(10-21)7-15(6-13)11-21)23-19(25)17(18(24)22-20(23)26)8-16-3-2-4-27-16/h2-4,8,12-15H,5-7,9-11H2,1H3,(H,22,24,26)/b17-8+
InChIKeyKFXYLMXZWGPGMO-CAOOACKPSA-N
MW384.50 g/mol
LogP3.81
Rot. Bonds3

About (5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

(5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 18531161) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID18531161
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCC(N1C(=O)NC(=O)/C(=C\c2cccs2)C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24N2O3S/c1-12(21-9-13-5-14(10-21)7-15(6-13)11-21)23-19(25)17(18(24)22-20(23)26)8-16-3-2-4-27-16/h2-4,8,12-15H,5-7,9-11H2,1H3,(H,22,24,26)/b17-8+
InChIKeyKFXYLMXZWGPGMO-CAOOACKPSA-N
XLogP3.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 18531161) is (5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is CC(N1C(=O)NC(=O)/C(=C\c2cccs2)C1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is KFXYLMXZWGPGMO-CAOOACKPSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-12(21-9-13-5-14(10-21)7-15(6-13)11-21)23-19(25)17(18(24)22-20(23)26)8-16-3-2-4-27-16/h2-4,8,12-15H,5-7,9-11H2,1H3,(H,22,24,26)/b17-8+.
What are the key properties of (5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
(5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 384.50 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 18531161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).