1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one

C18H16N4O2S — CID 135420790

IUPAC1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/Nc1cccc2ccccc12
InChIInChI=1S/C18H16N4O2S/c23-16-14(17(24)22(12-8-9-12)18(25)20-16)10-19-21-15-7-3-5-11-4-1-2-6-13(11)15/h1-7,10,12,21,24H,8-9H2,(H,20,23,25)/b19-10+
InChIKeyJTCCHVDTPGOXKW-VXLYETTFSA-N
MW352.42 g/mol
LogP3.55
Rot. Bonds4

About 1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one

1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135420790) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135420790
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/Nc1cccc2ccccc12
InChIInChI=1S/C18H16N4O2S/c23-16-14(17(24)22(12-8-9-12)18(25)20-16)10-19-21-15-7-3-5-11-4-1-2-6-13(11)15/h1-7,10,12,21,24H,8-9H2,(H,20,23,25)/b19-10+
InChIKeyJTCCHVDTPGOXKW-VXLYETTFSA-N
XLogP3.55
TPSA82.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.55
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one (CID 135420790) is 1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/Nc1cccc2ccccc12.
What is the InChIKey of 1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is JTCCHVDTPGOXKW-VXLYETTFSA-N. The full InChI is InChI=1S/C18H16N4O2S/c23-16-14(17(24)22(12-8-9-12)18(25)20-16)10-19-21-15-7-3-5-11-4-1-2-6-13(11)15/h1-7,10,12,21,24H,8-9H2,(H,20,23,25)/b19-10+.
What are the key properties of 1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 352.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135420790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).