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

C20H17Cl2N3O3S — CID 1418803

IUPAC(3,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccccc2)SCc2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C20H17Cl2N3O3S/c1-24-18(26)16(19(27)25(2)20(24)28)17(23-13-6-4-3-5-7-13)29-11-12-8-9-14(21)15(22)10-12/h3-10,26H,11H2,1-2H3/b23-17-
InChIKeyAQAFWVQFNAVLQE-QJOMJCCJSA-N
MW450.35 g/mol
LogP4.11
Rot. Bonds4

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

(3,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (PubChem CID 1418803) has the molecular formula C20H17Cl2N3O3S and a molecular weight of 450.35 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
PubChem CID1418803
Molecular FormulaC20H17Cl2N3O3S
Molecular Weight450.35 g/mol
Exact Mass449.04
IUPAC Name(3,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccccc2)SCc2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C20H17Cl2N3O3S/c1-24-18(26)16(19(27)25(2)20(24)28)17(23-13-6-4-3-5-7-13)29-11-12-8-9-14(21)15(22)10-12/h3-10,26H,11H2,1-2H3/b23-17-
InChIKeyAQAFWVQFNAVLQE-QJOMJCCJSA-N
XLogP4.11
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.11
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 (3,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The IUPAC name of (3,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (CID 1418803) is (3,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccccc2)SCc2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O.
What is the InChIKey of (3,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The InChIKey is AQAFWVQFNAVLQE-QJOMJCCJSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3S/c1-24-18(26)16(19(27)25(2)20(24)28)17(23-13-6-4-3-5-7-13)29-11-12-8-9-14(21)15(22)10-12/h3-10,26H,11H2,1-2H3/b23-17-.
What are the key properties of (3,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
(3,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate has a molecular weight of 450.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is sourced from PubChem (CID 1418803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).