benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C20H18FN3O3S — CID 137094056

IUPACbenzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C20H18FN3O3S/c1-23-18(25)16(19(26)24(2)20(23)27)17(22-15-10-8-14(21)9-11-15)28-12-13-6-4-3-5-7-13/h3-11,25H,12H2,1-2H3/b22-17-
InChIKeyNULKJNMHGCJSES-XLNRJJMWSA-N
MW399.45 g/mol
LogP2.94
Rot. Bonds4

About benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094056) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Namebenzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137094056
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Namebenzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C20H18FN3O3S/c1-23-18(25)16(19(26)24(2)20(23)27)17(22-15-10-8-14(21)9-11-15)28-12-13-6-4-3-5-7-13/h3-11,25H,12H2,1-2H3/b22-17-
InChIKeyNULKJNMHGCJSES-XLNRJJMWSA-N
XLogP2.94
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.94
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'}

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Related Compounds

methyl 6-hydroxy-1,3-dimethyl-2,4-dioxo-N-phenyl-1,2,3,4-tetrahydropyrimidine-5-carbimidothioate
CID 660104
5-{[(2-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1419906
5-[(4-Fluoro-phenylamino)-phenyl-methylene]-1,3-dimethyl-pyrimidine-2,4,6-trione
CID 1385378
5-{[(4-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1418394
(5Z)-1-benzyl-5-{[(4-fluorophenyl)amino]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 885490
(Z)-1-benzyl-5-(1-((4-fluorophenyl)amino)ethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 3678194
5-[2-(4-Fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-YL]-6-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 135594876
5-[2-(4-Fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-YL]-6-hydroxy-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 135594959
N-cyclohexyl-3-hydroxy-N-methyl-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxamide
CID 160924154
(4-bromophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3260350
(5E)-3-benzyl-5-{1-[(3-fluorophenyl)amino]ethylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 3270592
[2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3279812

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094056) is benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccc(F)cc2)SCc2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is NULKJNMHGCJSES-XLNRJJMWSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-23-18(25)16(19(26)24(2)20(23)27)17(22-15-10-8-14(21)9-11-15)28-12-13-6-4-3-5-7-13/h3-11,25H,12H2,1-2H3/b22-17-.
What are the key properties of benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 399.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).