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

C18H18F3N5S — CID 100790588

IUPAC1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESFC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NC2CC2)n1
InChIInChI=1S/C18H18F3N5S/c19-18(20,21)14-9-15(24-16(23-14)25-17(27)22-13-5-6-13)26-8-7-11-3-1-2-4-12(11)10-26/h1-4,9,13H,5-8,10H2,(H2,22,23,24,25,27)
InChIKeyFNMFZFASZLEHEM-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.51
Rot. Bonds3

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

1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100790588) has the molecular formula C18H18F3N5S and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100790588
Molecular FormulaC18H18F3N5S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESFC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NC2CC2)n1
InChIInChI=1S/C18H18F3N5S/c19-18(20,21)14-9-15(24-16(23-14)25-17(27)22-13-5-6-13)26-8-7-11-3-1-2-4-12(11)10-26/h1-4,9,13H,5-8,10H2,(H2,22,23,24,25,27)
InChIKeyFNMFZFASZLEHEM-UHFFFAOYSA-N
XLogP3.51
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791120
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791301
1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea
CID 100790591
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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777849
1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100791244
1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea
CID 100790557
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-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780971
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea
CID 100773522

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100790588) is 1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is FC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NC2CC2)n1.
What is the InChIKey of 1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is FNMFZFASZLEHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5S/c19-18(20,21)14-9-15(24-16(23-14)25-17(27)22-13-5-6-13)26-8-7-11-3-1-2-4-12(11)10-26/h1-4,9,13H,5-8,10H2,(H2,22,23,24,25,27).
What are the key properties of 1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 393.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100790588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).