4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde

C14H9FN4OS — CID 101104200

IUPAC4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde
SMILESO=Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(=S)[nH]2)[nH]1
InChIInChI=1S/C14H9FN4OS/c15-9-3-1-8(2-4-9)12-13(19-11(7-20)18-12)10-5-6-16-14(21)17-10/h1-7H,(H,18,19)(H,16,17,21)
InChIKeySLLHDTMESRRLLE-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.15
Rot. Bonds3

About 4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde

4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde (PubChem CID 101104200) has the molecular formula C14H9FN4OS and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde
PubChem CID101104200
Molecular FormulaC14H9FN4OS
Molecular Weight300.32 g/mol
Exact Mass300.05
IUPAC Name4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde
SMILESO=Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(=S)[nH]2)[nH]1
InChIInChI=1S/C14H9FN4OS/c15-9-3-1-8(2-4-9)12-13(19-11(7-20)18-12)10-5-6-16-14(21)17-10/h1-7H,(H,18,19)(H,16,17,21)
InChIKeySLLHDTMESRRLLE-UHFFFAOYSA-N
XLogP3.15
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde?
The IUPAC name of 4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde (CID 101104200) is 4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde?
The canonical SMILES for 4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde is O=Cc1nc(-c2ccc(F)cc2)c(-c2ccnc(=S)[nH]2)[nH]1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde?
The InChIKey is SLLHDTMESRRLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4OS/c15-9-3-1-8(2-4-9)12-13(19-11(7-20)18-12)10-5-6-16-14(21)17-10/h1-7H,(H,18,19)(H,16,17,21).
What are the key properties of 4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde?
4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde has a molecular weight of 300.32 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(2-sulfanylidene-1H-pyrimidin-6-yl)-1H-imidazole-2-carbaldehyde is sourced from PubChem (CID 101104200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).