1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea

C26H25FN6O2S — CID 22254808

IUPAC1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea
SMILESCC1(CNC(=S)Nc2cccnc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
InChIInChI=1S/C26H25FN6O2S/c1-26(14-30-25(36)31-20-3-2-10-29-13-20)15-34-24(35-16-26)23-32-21(17-4-6-19(27)7-5-17)22(33-23)18-8-11-28-12-9-18/h2-13,24H,14-16H2,1H3,(H,32,33)(H2,30,31,36)
InChIKeyKGBVSKGDOCJGCO-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.71
Rot. Bonds6

About 1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea

1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea (PubChem CID 22254808) has the molecular formula C26H25FN6O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea
PubChem CID22254808
Molecular FormulaC26H25FN6O2S
Molecular Weight504.59 g/mol
Exact Mass504.17
IUPAC Name1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea
SMILESCC1(CNC(=S)Nc2cccnc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
InChIInChI=1S/C26H25FN6O2S/c1-26(14-30-25(36)31-20-3-2-10-29-13-20)15-34-24(35-16-26)23-32-21(17-4-6-19(27)7-5-17)22(33-23)18-8-11-28-12-9-18/h2-13,24H,14-16H2,1H3,(H,32,33)(H2,30,31,36)
InChIKeyKGBVSKGDOCJGCO-UHFFFAOYSA-N
XLogP4.71
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea with MolForge

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Related Compounds

2,2,2-trifluoro-N-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide
CID 22255596
N-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]thiophene-2-sulfonamide
CID 23592265
3-amino-2-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-methyl-3-oxopropanoic acid
CID 154441980
3-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]carbamoylamino]benzoic acid
CID 22255258
N-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanesulfonamide
CID 22255368
N-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]cyclohexanecarboxamide
CID 23592261
[2-[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methanol
CID 22255516
[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-pyrrolidin-1-ylmethanone
CID 22255208
4-[2-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine
CID 22254794
1-(4-fluorophenyl)-3-[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-1-sulfanylurea
CID 57251550
N-[[2-[5-[2-(dimethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]acetamide
CID 22254828
N-[[2-[4-(4-fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide
CID 22255609

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea (CID 22254808) is 1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea is CC1(CNC(=S)Nc2cccnc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1.
What is the InChIKey of 1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea?
The InChIKey is KGBVSKGDOCJGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2S/c1-26(14-30-25(36)31-20-3-2-10-29-13-20)15-34-24(35-16-26)23-32-21(17-4-6-19(27)7-5-17)22(33-23)18-8-11-28-12-9-18/h2-13,24H,14-16H2,1H3,(H,32,33)(H2,30,31,36).
What are the key properties of 1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea?
1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea has a molecular weight of 504.59 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 22254808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).