1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea

C24H27N5OS — CID 133197386

IUPAC1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1nc(Oc2ccccc2)cc(N2CCCCC2)n1)c1ccccc1
InChIInChI=1S/C24H27N5OS/c1-18(19-11-5-2-6-12-19)25-24(31)28-23-26-21(29-15-9-4-10-16-29)17-22(27-23)30-20-13-7-3-8-14-20/h2-3,5-8,11-14,17-18H,4,9-10,15-16H2,1H3,(H2,25,26,27,28,31)
InChIKeyJAWXHXYXUYUJOH-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.31
Rot. Bonds6

About 1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea

1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea (PubChem CID 133197386) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea
PubChem CID133197386
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1nc(Oc2ccccc2)cc(N2CCCCC2)n1)c1ccccc1
InChIInChI=1S/C24H27N5OS/c1-18(19-11-5-2-6-12-19)25-24(31)28-23-26-21(29-15-9-4-10-16-29)17-22(27-23)30-20-13-7-3-8-14-20/h2-3,5-8,11-14,17-18H,4,9-10,15-16H2,1H3,(H2,25,26,27,28,31)
InChIKeyJAWXHXYXUYUJOH-UHFFFAOYSA-N
XLogP5.31
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.31
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-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100784634
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197448
1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea
CID 133197438
1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100784674
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-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784713
1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785050
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785054
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785079
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100784665

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea (CID 133197386) is 1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea is CC(NC(=S)Nc1nc(Oc2ccccc2)cc(N2CCCCC2)n1)c1ccccc1.
What is the InChIKey of 1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea?
The InChIKey is JAWXHXYXUYUJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-18(19-11-5-2-6-12-19)25-24(31)28-23-26-21(29-15-9-4-10-16-29)17-22(27-23)30-20-13-7-3-8-14-20/h2-3,5-8,11-14,17-18H,4,9-10,15-16H2,1H3,(H2,25,26,27,28,31).
What are the key properties of 1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea?
1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea has a molecular weight of 433.58 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 133197386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).