2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione

C20H14N2O3S — CID 3004852

IUPAC2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione
SMILESO=C(C(=Cn1c(=O)cc[nH]c1=S)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H14N2O3S/c23-17-11-12-21-20(26)22(17)13-16(18(24)14-7-3-1-4-8-14)19(25)15-9-5-2-6-10-15/h1-13H,(H,21,26)
InChIKeyRMQIUJOQOJFOKH-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.51
Rot. Bonds5

About 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione

2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione (PubChem CID 3004852) has the molecular formula C20H14N2O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione
PubChem CID3004852
Molecular FormulaC20H14N2O3S
Molecular Weight362.41 g/mol
Exact Mass362.07
IUPAC Name2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione
SMILESO=C(C(=Cn1c(=O)cc[nH]c1=S)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H14N2O3S/c23-17-11-12-21-20(26)22(17)13-16(18(24)14-7-3-1-4-8-14)19(25)15-9-5-2-6-10-15/h1-13H,(H,21,26)
InChIKeyRMQIUJOQOJFOKH-UHFFFAOYSA-N
XLogP3.51
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N-(4-Oxo-2-thioxo-3,4-dihydro-2H-pyrimidin-1-ylmethyl)-benzamide
CID 770157
N-[2-oxo-1-(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)-2-phenylethyl]benzamide
CID 2830411
1,3-Diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione
CID 44565594
2-((4-Oxo-2-thioxo-1-imidazolidinyl)methylene)-1,3-diphenyl-1,3-propanedione
CID 3004781
N-Allyl-N'-(3-oxo-2,3-diphenyl-1-propenyl)thiourea
CID 3004876
phenyl-(4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl)methanone
CID 71732586
Benzoylvinylthiourea
CID 129695781
b-Benzoylvinylthiourea
CID 129783462
8-Benzoylimidazo[1,2-a]pyridin-5(1H)-one
CID 9964732
5-(4-benzoylphenyl)-1H-pyrimidine-2,4-dione
CID 11011776
8-Benzoyl-3-bromoimidazo[1,2-a]pyridin-5(1H)-one
CID 22258169
8-Benzoyl-2-bromoimidazo[1,2-a]pyridin-5(1H)-one
CID 22258176

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione (CID 3004852) is 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione is O=C(C(=Cn1c(=O)cc[nH]c1=S)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione?
The InChIKey is RMQIUJOQOJFOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S/c23-17-11-12-21-20(26)22(17)13-16(18(24)14-7-3-1-4-8-14)19(25)15-9-5-2-6-10-15/h1-13H,(H,21,26).
What are the key properties of 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione?
2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione has a molecular weight of 362.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 3004852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).