prop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate

C17H19N3O3S — CID 3366361

IUPACprop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESC=CCS/C(=N\c1ccc(C)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N3O3S/c1-5-10-24-14(18-12-8-6-11(2)7-9-12)13-15(21)19(3)17(23)20(4)16(13)22/h5-9,21H,1,10H2,2-4H3/b18-14-
InChIKeyRIKVVIKRTHGUNI-JXAWBTAJSA-N
MW345.42 g/mol
LogP2.10
Rot. Bonds4

About prop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate

prop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3366361) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is prop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Nameprop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3366361
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Nameprop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESC=CCS/C(=N\c1ccc(C)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N3O3S/c1-5-10-24-14(18-12-8-6-11(2)7-9-12)13-15(21)19(3)17(23)20(4)16(13)22/h5-9,21H,1,10H2,2-4H3/b18-14-
InChIKeyRIKVVIKRTHGUNI-JXAWBTAJSA-N
XLogP2.10
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-hydroxy-1,3-dimethyl-2,4-dioxo-N-phenyl-1,2,3,4-tetrahydropyrimidine-5-carbimidothioate
CID 660104
5-[(benzylsulfanyl)(methylamino)methylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 666761
5-{[(2-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1419906
1,3-Dimethyl-5-{[(4-methylphenyl)amino]methylidene}-1,3-diazinane-2,4,6-trione
CID 2179717
5-{[(4-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1418394
6-Hydroxy-1,3-dimethyl-5-[(4-phenylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 137647566
(4-bromophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3260350
[2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3279812
[2-(4-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3303311
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3403949
[2-(diethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413385
methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate
CID 3496278

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of prop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (CID 3366361) is prop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for prop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for prop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is C=CCS/C(=N\c1ccc(C)cc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of prop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is RIKVVIKRTHGUNI-JXAWBTAJSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-5-10-24-14(18-12-8-6-11(2)7-9-12)13-15(21)19(3)17(23)20(4)16(13)22/h5-9,21H,1,10H2,2-4H3/b18-14-.
What are the key properties of prop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
prop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 345.42 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3366361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).