2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C15H16N4O3S — CID 3738146

IUPAC2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCN(C)c1ccc(C=C2C(=O)N=C(SCC(N)=O)NC2=O)cc1
InChIInChI=1S/C15H16N4O3S/c1-19(2)10-5-3-9(4-6-10)7-11-13(21)17-15(18-14(11)22)23-8-12(16)20/h3-7H,8H2,1-2H3,(H2,16,20)(H,17,18,21,22)
InChIKeyLXORSCNNZHEYSE-UHFFFAOYSA-N
MW332.39 g/mol
LogP0.37
Rot. Bonds4

About 2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 3738146) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID3738146
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCN(C)c1ccc(C=C2C(=O)N=C(SCC(N)=O)NC2=O)cc1
InChIInChI=1S/C15H16N4O3S/c1-19(2)10-5-3-9(4-6-10)7-11-13(21)17-15(18-14(11)22)23-8-12(16)20/h3-7H,8H2,1-2H3,(H2,16,20)(H,17,18,21,22)
InChIKeyLXORSCNNZHEYSE-UHFFFAOYSA-N
XLogP0.37
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

6-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]hexylurea
CID 4672453
2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7830126
(6Z)-5-[[4-(dimethylamino)phenyl]methylidene]-6-hydrazinylidene-1,3-diazinane-2,4-dione
CID 135784382
(5E,6Z)-5-[[4-(dimethylamino)phenyl]methylidene]-6-hydrazinylidene-1,3-diazinane-2,4-dione
CID 136646629
5-[[4-(dimethylamino)phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 890668
ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 1047650
2-[[4-[4-(dimethylamino)phenyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3228167
(5Z)-1-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6991632
2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 139610909
ethyl 2-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230692
1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5009664
4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid
CID 58966016

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 3738146) is 2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is CN(C)c1ccc(C=C2C(=O)N=C(SCC(N)=O)NC2=O)cc1.
What is the InChIKey of 2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is LXORSCNNZHEYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-19(2)10-5-3-9(4-6-10)7-11-13(21)17-15(18-14(11)22)23-8-12(16)20/h3-7H,8H2,1-2H3,(H2,16,20)(H,17,18,21,22).
What are the key properties of 2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 332.39 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-(dimethylamino)phenyl]methylidene]-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3738146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).