(5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

C16H18N4O3S — CID 885031

IUPAC(5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCSc1ncc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cn1
InChIInChI=1S/C16H18N4O3S/c1-24-15-17-8-10(9-18-15)7-12-13(21)19-16(23)20(14(12)22)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,19,21,23)/b12-7-
InChIKeyPMPHHXZPZXBCSK-GHXNOFRVSA-N
MW346.41 g/mol
LogP1.99
Rot. Bonds3

About (5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 885031) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID885031
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCSc1ncc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cn1
InChIInChI=1S/C16H18N4O3S/c1-24-15-17-8-10(9-18-15)7-12-13(21)19-16(23)20(14(12)22)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,19,21,23)/b12-7-
InChIKeyPMPHHXZPZXBCSK-GHXNOFRVSA-N
XLogP1.99
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 885031) is (5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is CSc1ncc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cn1.
What is the InChIKey of (5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is PMPHHXZPZXBCSK-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-24-15-17-8-10(9-18-15)7-12-13(21)19-16(23)20(14(12)22)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,19,21,23)/b12-7-.
What are the key properties of (5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 346.41 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-cyclohexyl-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 885031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).