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

C19H16FN5O3S — CID 135481406

IUPAC1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
SMILESO=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C19H16FN5O3S/c20-13-8-6-12(7-9-13)11-25-17(27)15(16(26)23-19(25)28)10-21-24-18(29)22-14-4-2-1-3-5-14/h1-10,27H,11H2,(H2,22,24,29)(H,23,26,28)/b21-10+
InChIKeyATKHRXCGMNSNKV-UFFVCSGVSA-N
MW413.43 g/mol
LogP1.75
Rot. Bonds5

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

1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea (PubChem CID 135481406) has the molecular formula C19H16FN5O3S and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
PubChem CID135481406
Molecular FormulaC19H16FN5O3S
Molecular Weight413.43 g/mol
Exact Mass413.10
IUPAC Name1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
SMILESO=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C19H16FN5O3S/c20-13-8-6-12(7-9-13)11-25-17(27)15(16(26)23-19(25)28)10-21-24-18(29)22-14-4-2-1-3-5-14/h1-10,27H,11H2,(H2,22,24,29)(H,23,26,28)/b21-10+
InChIKeyATKHRXCGMNSNKV-UFFVCSGVSA-N
XLogP1.75
TPSA111.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135821968
N-[(E)-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]benzamide
CID 135421017
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 3733071
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]pyrimidine-2,4-dione
CID 135420761
1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135679603
1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea
CID 3696348
1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 3768498
1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea
CID 4551023
N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
CID 1397609
1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135821883
1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840187
5-[(2-aminocyclohexyl)iminomethyl]-1-[(4-fluorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
CID 5041899

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea (CID 135481406) is 1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea is O=c1[nH]c(=O)n(Cc2ccc(F)cc2)c(O)c1/C=N/NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
The InChIKey is ATKHRXCGMNSNKV-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H16FN5O3S/c20-13-8-6-12(7-9-13)11-25-17(27)15(16(26)23-19(25)28)10-21-24-18(29)22-14-4-2-1-3-5-14/h1-10,27H,11H2,(H2,22,24,29)(H,23,26,28)/b21-10+.
What are the key properties of 1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea has a molecular weight of 413.43 g/mol, XLogP of 1.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 135481406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).