1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea

C18H20F3N5OS — CID 133197454

IUPAC1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1nc(N2CCOCC2)cc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C18H20F3N5OS/c1-12(13-5-3-2-4-6-13)22-17(28)25-16-23-14(18(19,20)21)11-15(24-16)26-7-9-27-10-8-26/h2-6,11-12H,7-10H2,1H3,(H2,22,23,24,25,28)
InChIKeyGGDDMTPPCORYKO-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.38
Rot. Bonds4

About 1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea

1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea (PubChem CID 133197454) has the molecular formula C18H20F3N5OS and a molecular weight of 411.45 g/mol. Its IUPAC name is 1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
PubChem CID133197454
Molecular FormulaC18H20F3N5OS
Molecular Weight411.45 g/mol
Exact Mass411.13
IUPAC Name1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1nc(N2CCOCC2)cc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C18H20F3N5OS/c1-12(13-5-3-2-4-6-13)22-17(28)25-16-23-14(18(19,20)21)11-15(24-16)26-7-9-27-10-8-26/h2-6,11-12H,7-10H2,1H3,(H2,22,23,24,25,28)
InChIKeyGGDDMTPPCORYKO-UHFFFAOYSA-N
XLogP3.38
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.38
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-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785289
1-[4-(1,3-dihydroisoindol-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197395
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-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
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197448
1-[(4-methylphenyl)methyl]-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100783087
1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785093
1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784916
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791917
1-(6-morpholin-4-yl-3-pyridinyl)-3-(1-phenylethyl)thiourea
CID 133149882

Frequently Asked Questions

What is the IUPAC name of 1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea (CID 133197454) is 1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea is CC(NC(=S)Nc1nc(N2CCOCC2)cc(C(F)(F)F)n1)c1ccccc1.
What is the InChIKey of 1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
The InChIKey is GGDDMTPPCORYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5OS/c1-12(13-5-3-2-4-6-13)22-17(28)25-16-23-14(18(19,20)21)11-15(24-16)26-7-9-27-10-8-26/h2-6,11-12H,7-10H2,1H3,(H2,22,23,24,25,28).
What are the key properties of 1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea has a molecular weight of 411.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 133197454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).