1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea

C21H24F3N3OS — CID 8500320

IUPAC1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESFC(F)(F)Oc1ccc(NC(=S)NCc2ccccc2CN2CCCCC2)cc1
InChIInChI=1S/C21H24F3N3OS/c22-21(23,24)28-19-10-8-18(9-11-19)26-20(29)25-14-16-6-2-3-7-17(16)15-27-12-4-1-5-13-27/h2-3,6-11H,1,4-5,12-15H2,(H2,25,26,29)
InChIKeyBBEJQTJXEKDYJK-UHFFFAOYSA-N
MW423.50 g/mol
LogP5.06
Rot. Bonds6

About 1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea

1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 8500320) has the molecular formula C21H24F3N3OS and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
PubChem CID8500320
Molecular FormulaC21H24F3N3OS
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC Name1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESFC(F)(F)Oc1ccc(NC(=S)NCc2ccccc2CN2CCCCC2)cc1
InChIInChI=1S/C21H24F3N3OS/c22-21(23,24)28-19-10-8-18(9-11-19)26-20(29)25-14-16-6-2-3-7-17(16)15-27-12-4-1-5-13-27/h2-3,6-11H,1,4-5,12-15H2,(H2,25,26,29)
InChIKeyBBEJQTJXEKDYJK-UHFFFAOYSA-N
XLogP5.06
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8562925
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036667
1-(4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 8599945
1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea
CID 8562911
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 35973686
1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100749616
1-(4-cyclopentyloxyphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711861
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111057011
4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
CID 3333789
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111057012
1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 2732842

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea (CID 8500320) is 1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea is FC(F)(F)Oc1ccc(NC(=S)NCc2ccccc2CN2CCCCC2)cc1.
What is the InChIKey of 1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is BBEJQTJXEKDYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3OS/c22-21(23,24)28-19-10-8-18(9-11-19)26-20(29)25-14-16-6-2-3-7-17(16)15-27-12-4-1-5-13-27/h2-3,6-11H,1,4-5,12-15H2,(H2,25,26,29).
What are the key properties of 1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 423.50 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 8500320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).