1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

C19H21F4N5S — CID 100786137

IUPAC1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESFc1ccc(CCCNC(=S)Nc2nc(N3CCCC3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H21F4N5S/c20-14-7-5-13(6-8-14)4-3-9-24-18(29)27-17-25-15(19(21,22)23)12-16(26-17)28-10-1-2-11-28/h5-8,12H,1-4,9-11H2,(H2,24,25,26,27,29)
InChIKeyYHTCZTKUUSCADG-UHFFFAOYSA-N
MW427.47 g/mol
LogP4.15
Rot. Bonds6

About 1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100786137) has the molecular formula C19H21F4N5S and a molecular weight of 427.47 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100786137
Molecular FormulaC19H21F4N5S
Molecular Weight427.47 g/mol
Exact Mass427.15
IUPAC Name1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESFc1ccc(CCCNC(=S)Nc2nc(N3CCCC3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H21F4N5S/c20-14-7-5-13(6-8-14)4-3-9-24-18(29)27-17-25-15(19(21,22)23)12-16(26-17)28-10-1-2-11-28/h5-8,12H,1-4,9-11H2,(H2,24,25,26,27,29)
InChIKeyYHTCZTKUUSCADG-UHFFFAOYSA-N
XLogP4.15
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100785867
1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 100777450
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100786048
1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 125047048
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785720
1-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100786106
1-[3-(4-fluorophenyl)propyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045590
1-[3-(4-fluorophenyl)propyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100785987
1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100785983
1-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100786194
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785520
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100786114

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100786137) is 1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is Fc1ccc(CCCNC(=S)Nc2nc(N3CCCC3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is YHTCZTKUUSCADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5S/c20-14-7-5-13(6-8-14)4-3-9-24-18(29)27-17-25-15(19(21,22)23)12-16(26-17)28-10-1-2-11-28/h5-8,12H,1-4,9-11H2,(H2,24,25,26,27,29).
What are the key properties of 1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 427.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100786137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).