(5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H18N4O2S — CID 2177474

IUPAC(5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)N1C(=O)/C(=C\c2cnn(-c3ccccc3)c2)C(=O)NC1=S
InChIInChI=1S/C18H18N4O2S/c1-3-12(2)22-17(24)15(16(23)20-18(22)25)9-13-10-19-21(11-13)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,20,23,25)/b15-9-/t12-/m1/s1
InChIKeyJVOMQECGXWSYCH-CDCQXCROSA-N
MW354.44 g/mol
LogP2.30
Rot. Bonds4

About (5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2177474) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2177474
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@@H](C)N1C(=O)/C(=C\c2cnn(-c3ccccc3)c2)C(=O)NC1=S
InChIInChI=1S/C18H18N4O2S/c1-3-12(2)22-17(24)15(16(23)20-18(22)25)9-13-10-19-21(11-13)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,20,23,25)/b15-9-/t12-/m1/s1
InChIKeyJVOMQECGXWSYCH-CDCQXCROSA-N
XLogP2.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1330204
1-butan-2-yl-5-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3875155
5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 884942
(4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione
CID 880658
5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91290463
N-[4-[[5-[(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
CID 3715762
N-[4-[[5-[(E)-[1-[(2S)-butan-2-yl]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenyl]methoxy]phenyl]acetamide
CID 40818029
2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione
CID 9334478
1-(4-chlorophenyl)-5-[[1-(3-nitrophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91523476
N-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide
CID 171376450
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126248324
5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91302383

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2177474) is (5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC[C@@H](C)N1C(=O)/C(=C\c2cnn(-c3ccccc3)c2)C(=O)NC1=S.
What is the InChIKey of (5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JVOMQECGXWSYCH-CDCQXCROSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-3-12(2)22-17(24)15(16(23)20-18(22)25)9-13-10-19-21(11-13)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,20,23,25)/b15-9-/t12-/m1/s1.
What are the key properties of (5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 354.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2177474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).