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

C21H24F3N5S — CID 100791120

IUPAC1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESFC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NC2CCCCC2)n1
InChIInChI=1S/C21H24F3N5S/c22-21(23,24)17-12-18(29-11-10-14-6-4-5-7-15(14)13-29)27-19(26-17)28-20(30)25-16-8-2-1-3-9-16/h4-7,12,16H,1-3,8-11,13H2,(H2,25,26,27,28,30)
InChIKeyMHPRMYVISRQBEY-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.68
Rot. Bonds3

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

1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100791120) has the molecular formula C21H24F3N5S and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100791120
Molecular FormulaC21H24F3N5S
Molecular Weight435.52 g/mol
Exact Mass435.17
IUPAC Name1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESFC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NC2CCCCC2)n1
InChIInChI=1S/C21H24F3N5S/c22-21(23,24)17-12-18(29-11-10-14-6-4-5-7-15(14)13-29)27-19(26-17)28-20(30)25-16-8-2-1-3-9-16/h4-7,12,16H,1-3,8-11,13H2,(H2,25,26,27,28,30)
InChIKeyMHPRMYVISRQBEY-UHFFFAOYSA-N
XLogP4.68
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.68
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-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790588
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791301
1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100791244
1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100790719
1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790728
1-cyclohexyl-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791103
1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100791306
1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea
CID 100790591
1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791107
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777849
1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100788829
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790829

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100791120) is 1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is FC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NC2CCCCC2)n1.
What is the InChIKey of 1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is MHPRMYVISRQBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5S/c22-21(23,24)17-12-18(29-11-10-14-6-4-5-7-15(14)13-29)27-19(26-17)28-20(30)25-16-8-2-1-3-9-16/h4-7,12,16H,1-3,8-11,13H2,(H2,25,26,27,28,30).
What are the key properties of 1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 435.52 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100791120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).