1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea

C18H14IN5O3S — CID 135679603

IUPAC1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
SMILESO=c1[nH]c(=O)n(-c2ccc(I)cc2)c(O)c1/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C18H14IN5O3S/c19-11-6-8-13(9-7-11)24-16(26)14(15(25)22-18(24)27)10-20-23-17(28)21-12-4-2-1-3-5-12/h1-10,26H,(H2,21,23,28)(H,22,25,27)/b20-10+
InChIKeyMOBZUTPPRLBIAZ-KEBDBYFISA-N
MW507.31 g/mol
LogP2.16
Rot. Bonds4

About 1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea

1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea (PubChem CID 135679603) has the molecular formula C18H14IN5O3S and a molecular weight of 507.31 g/mol. Its IUPAC name is 1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
PubChem CID135679603
Molecular FormulaC18H14IN5O3S
Molecular Weight507.31 g/mol
Exact Mass506.99
IUPAC Name1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
SMILESO=c1[nH]c(=O)n(-c2ccc(I)cc2)c(O)c1/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C18H14IN5O3S/c19-11-6-8-13(9-7-11)24-16(26)14(15(25)22-18(24)27)10-20-23-17(28)21-12-4-2-1-3-5-12/h1-10,26H,(H2,21,23,28)(H,22,25,27)/b20-10+
InChIKeyMOBZUTPPRLBIAZ-KEBDBYFISA-N
XLogP2.16
TPSA111.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.31
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135821883
1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
CID 135752219
1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135481406
1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea
CID 4551023
1-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
CID 3753412
1-[(E)-(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-3-phenylurea
CID 135822207
[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135822374
1-[1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]-3-phenylthiourea
CID 5141976
5-[(E)-azepan-1-yliminomethyl]-6-hydroxy-1-(4-iodophenyl)pyrimidine-2,4-dione
CID 135469769
N-[(E)-[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 135469735
N-[[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzamide
CID 3372682
N-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]adamantane-1-carboxamide
CID 3119719

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea (CID 135679603) is 1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea is O=c1[nH]c(=O)n(-c2ccc(I)cc2)c(O)c1/C=N/NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
The InChIKey is MOBZUTPPRLBIAZ-KEBDBYFISA-N. The full InChI is InChI=1S/C18H14IN5O3S/c19-11-6-8-13(9-7-11)24-16(26)14(15(25)22-18(24)27)10-20-23-17(28)21-12-4-2-1-3-5-12/h1-10,26H,(H2,21,23,28)(H,22,25,27)/b20-10+.
What are the key properties of 1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea has a molecular weight of 507.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 135679603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).