(2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate

C20H18ClN3O3S — CID 1419906

IUPAC(2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccccc2)SCc2ccccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C20H18ClN3O3S/c1-23-18(25)16(19(26)24(2)20(23)27)17(22-14-9-4-3-5-10-14)28-12-13-8-6-7-11-15(13)21/h3-11,25H,12H2,1-2H3/b22-17-
InChIKeyYKAJIFJFHXKCIC-XLNRJJMWSA-N
MW415.90 g/mol
LogP3.45
Rot. Bonds4

About (2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate

(2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (PubChem CID 1419906) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
PubChem CID1419906
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name(2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccccc2)SCc2ccccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C20H18ClN3O3S/c1-23-18(25)16(19(26)24(2)20(23)27)17(22-14-9-4-3-5-10-14)28-12-13-8-6-7-11-15(13)21/h3-11,25H,12H2,1-2H3/b22-17-
InChIKeyYKAJIFJFHXKCIC-XLNRJJMWSA-N
XLogP3.45
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The IUPAC name of (2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (CID 1419906) is (2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The canonical SMILES for (2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccccc2)SCc2ccccc2Cl)c(=O)n(C)c1=O.
What is the InChIKey of (2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The InChIKey is YKAJIFJFHXKCIC-XLNRJJMWSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-23-18(25)16(19(26)24(2)20(23)27)17(22-14-9-4-3-5-10-14)28-12-13-8-6-7-11-15(13)21/h3-11,25H,12H2,1-2H3/b22-17-.
What are the key properties of (2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
(2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate has a molecular weight of 415.90 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is sourced from PubChem (CID 1419906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).