1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea

C20H20N4OS — CID 133197449

IUPAC1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea
SMILESCc1cc(Oc2ccccc2)nc(NC(=S)NC(C)c2ccccc2)n1
InChIInChI=1S/C20H20N4OS/c1-14-13-18(25-17-11-7-4-8-12-17)23-19(21-14)24-20(26)22-15(2)16-9-5-3-6-10-16/h3-13,15H,1-2H3,(H2,21,22,23,24,26)
InChIKeyYQHCZVWRANKCKX-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.62
Rot. Bonds5

About 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea

1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea (PubChem CID 133197449) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea
PubChem CID133197449
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea
SMILESCc1cc(Oc2ccccc2)nc(NC(=S)NC(C)c2ccccc2)n1
InChIInChI=1S/C20H20N4OS/c1-14-13-18(25-17-11-7-4-8-12-17)23-19(21-14)24-20(26)22-15(2)16-9-5-3-6-10-16/h3-13,15H,1-2H3,(H2,21,22,23,24,26)
InChIKeyYQHCZVWRANKCKX-UHFFFAOYSA-N
XLogP4.62
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1R)-1-phenylethyl]thiourea
CID 100785225
1-(4,6-diphenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea
CID 133197438
1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea
CID 133197386
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-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 133254538
1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778338
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-propan-2-ylthiourea
CID 100775447
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197333
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-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea (CID 133197449) is 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea is Cc1cc(Oc2ccccc2)nc(NC(=S)NC(C)c2ccccc2)n1.
What is the InChIKey of 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea?
The InChIKey is YQHCZVWRANKCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-14-13-18(25-17-11-7-4-8-12-17)23-19(21-14)24-20(26)22-15(2)16-9-5-3-6-10-16/h3-13,15H,1-2H3,(H2,21,22,23,24,26).
What are the key properties of 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea?
1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea has a molecular weight of 364.47 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-6-phenoxypyrimidin-2-yl)-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 133197449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).