1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea

C19H17N5O3S2 — CID 135821883

IUPAC1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(-n2c(O)c(/C=N/NC(=S)Nc3ccccc3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C19H17N5O3S2/c1-27-14-9-7-13(8-10-14)24-17(26)15(16(25)22-19(24)29)11-20-23-18(28)21-12-5-3-2-4-6-12/h2-11,26H,1H3,(H2,21,23,28)(H,22,25,29)/b20-11+
InChIKeyLLHMTFWIZUGKIZ-RGVLZGJSSA-N
MW427.51 g/mol
LogP2.93
Rot. Bonds5

About 1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea

1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea (PubChem CID 135821883) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
PubChem CID135821883
Molecular FormulaC19H17N5O3S2
Molecular Weight427.51 g/mol
Exact Mass427.08
IUPAC Name1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(-n2c(O)c(/C=N/NC(=S)Nc3ccccc3)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C19H17N5O3S2/c1-27-14-9-7-13(8-10-14)24-17(26)15(16(25)22-19(24)29)11-20-23-18(28)21-12-5-3-2-4-6-12/h2-11,26H,1H3,(H2,21,23,28)(H,22,25,29)/b20-11+
InChIKeyLLHMTFWIZUGKIZ-RGVLZGJSSA-N
XLogP2.93
TPSA103.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135679603
N-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 3784557
1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea
CID 4551023
6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1379814
[[6-hydroxy-1-(3-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]urea
CID 2024298
5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1397372
1-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
CID 3753412
2-hydroxy-N-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 1391445
8-[(2E)-2-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethyl-5H-purin-9-ium-2,6-dione
CID 136817635
1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea
CID 137073945
5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1402189
1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
CID 135752219

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea (CID 135821883) is 1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea is COc1ccc(-n2c(O)c(/C=N/NC(=S)Nc3ccccc3)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
The InChIKey is LLHMTFWIZUGKIZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-27-14-9-7-13(8-10-14)24-17(26)15(16(25)22-19(24)29)11-20-23-18(28)21-12-5-3-2-4-6-12/h2-11,26H,1H3,(H2,21,23,28)(H,22,25,29)/b20-11+.
What are the key properties of 1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea has a molecular weight of 427.51 g/mol, XLogP of 2.93, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 135821883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).