1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea

C21H25F3N6OS — CID 100777849

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESFC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NCCN2CCOCC2)n1
InChIInChI=1S/C21H25F3N6OS/c22-21(23,24)17-13-18(30-7-5-15-3-1-2-4-16(15)14-30)27-19(26-17)28-20(32)25-6-8-29-9-11-31-12-10-29/h1-4,13H,5-12,14H2,(H2,25,26,27,28,32)
InChIKeyYBFBLLBOUSKDFA-UHFFFAOYSA-N
MW466.53 g/mol
LogP2.68
Rot. Bonds5

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 100777849) has the molecular formula C21H25F3N6OS and a molecular weight of 466.53 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID100777849
Molecular FormulaC21H25F3N6OS
Molecular Weight466.53 g/mol
Exact Mass466.18
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESFC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NCCN2CCOCC2)n1
InChIInChI=1S/C21H25F3N6OS/c22-21(23,24)17-13-18(30-7-5-15-3-1-2-4-16(15)14-30)27-19(26-17)28-20(32)25-6-8-29-9-11-31-12-10-29/h1-4,13H,5-12,14H2,(H2,25,26,27,28,32)
InChIKeyYBFBLLBOUSKDFA-UHFFFAOYSA-N
XLogP2.68
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777757
1-[4-(1,3-dihydroisoindol-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777578
1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790588
1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791120
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777586
1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780971
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775802
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777554
1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100788829
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778636
1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100790719
1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100777427

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea (CID 100777849) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea is FC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NCCN2CCOCC2)n1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is YBFBLLBOUSKDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6OS/c22-21(23,24)17-13-18(30-7-5-15-3-1-2-4-16(15)14-30)27-19(26-17)28-20(32)25-6-8-29-9-11-31-12-10-29/h1-4,13H,5-12,14H2,(H2,25,26,27,28,32).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 466.53 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 100777849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).