6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione

C17H13N3O3S — CID 3705594

IUPAC6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(/C=N/c2ccccc2Sc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H13N3O3S/c21-15-12(16(22)20-17(23)19-15)10-18-13-8-4-5-9-14(13)24-11-6-2-1-3-7-11/h1-10H,(H3,19,20,21,22,23)/b18-10+
InChIKeyJVUCSUWIPGHAFY-VCHYOVAHSA-N
MW339.38 g/mol
LogP2.67
Rot. Bonds4

About 6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione

6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione (PubChem CID 3705594) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione
PubChem CID3705594
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(/C=N/c2ccccc2Sc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H13N3O3S/c21-15-12(16(22)20-17(23)19-15)10-18-13-8-4-5-9-14(13)24-11-6-2-1-3-7-11/h1-10H,(H3,19,20,21,22,23)/b18-10+
InChIKeyJVUCSUWIPGHAFY-VCHYOVAHSA-N
XLogP2.67
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione (CID 3705594) is 6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(O)c(/C=N/c2ccccc2Sc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is JVUCSUWIPGHAFY-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-15-12(16(22)20-17(23)19-15)10-18-13-8-4-5-9-14(13)24-11-6-2-1-3-7-11/h1-10H,(H3,19,20,21,22,23)/b18-10+.
What are the key properties of 6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione?
6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 339.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(2-phenylsulfanylphenyl)iminomethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3705594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).