1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea

C25H22N4O2S — CID 133197438

IUPAC1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1nc(Oc2ccccc2)cc(Oc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C25H22N4O2S/c1-18(19-11-5-2-6-12-19)26-25(32)29-24-27-22(30-20-13-7-3-8-14-20)17-23(28-24)31-21-15-9-4-10-16-21/h2-18H,1H3,(H2,26,27,28,29,32)
InChIKeyYOAFXWMAYGCWQD-UHFFFAOYSA-N
MW442.54 g/mol
LogP6.11
Rot. Bonds7

About 1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea

1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea (PubChem CID 133197438) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea
PubChem CID133197438
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1nc(Oc2ccccc2)cc(Oc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C25H22N4O2S/c1-18(19-11-5-2-6-12-19)26-25(32)29-24-27-22(30-20-13-7-3-8-14-20)17-23(28-24)31-21-15-9-4-10-16-21/h2-18H,1H3,(H2,26,27,28,29,32)
InChIKeyYOAFXWMAYGCWQD-UHFFFAOYSA-N
XLogP6.11
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea
CID 133197449
1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[(1R)-1-phenylethyl]thiourea
CID 100785225
1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea
CID 133197386
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100784634
1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785093
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385
1-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197448
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785160
1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100784674

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea (CID 133197438) is 1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea is CC(NC(=S)Nc1nc(Oc2ccccc2)cc(Oc2ccccc2)n1)c1ccccc1.
What is the InChIKey of 1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea?
The InChIKey is YOAFXWMAYGCWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-18(19-11-5-2-6-12-19)26-25(32)29-24-27-22(30-20-13-7-3-8-14-20)17-23(28-24)31-21-15-9-4-10-16-21/h2-18H,1H3,(H2,26,27,28,29,32).
What are the key properties of 1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea?
1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea has a molecular weight of 442.54 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 133197438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).