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

C20H23F3N3OS+ — CID 8562925

IUPAC1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESFC(F)(F)Oc1ccc(NC(=S)NCc2ccccc2C[NH+]2CCCC2)cc1
InChIInChI=1S/C20H22F3N3OS/c21-20(22,23)27-18-9-7-17(8-10-18)25-19(28)24-13-15-5-1-2-6-16(15)14-26-11-3-4-12-26/h1-2,5-10H,3-4,11-14H2,(H2,24,25,28)/p+1
InChIKeyWGZFFIMDWCDMAS-UHFFFAOYSA-O
MW410.49 g/mol
LogP3.25
Rot. Bonds6

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

1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 8562925) has the molecular formula C20H23F3N3OS+ and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
PubChem CID8562925
Molecular FormulaC20H23F3N3OS+
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESFC(F)(F)Oc1ccc(NC(=S)NCc2ccccc2C[NH+]2CCCC2)cc1
InChIInChI=1S/C20H22F3N3OS/c21-20(22,23)27-18-9-7-17(8-10-18)25-19(28)24-13-15-5-1-2-6-16(15)14-26-11-3-4-12-26/h1-2,5-10H,3-4,11-14H2,(H2,24,25,28)/p+1
InChIKeyWGZFFIMDWCDMAS-UHFFFAOYSA-O
XLogP3.25
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8562833
1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8562880
1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8500320
1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500283
1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500314
1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100763318
1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161
1-amino-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 2732842
1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3559637
1-[4-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 5000103
1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea
CID 8599954
1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680322

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea (CID 8562925) is 1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea is FC(F)(F)Oc1ccc(NC(=S)NCc2ccccc2C[NH+]2CCCC2)cc1.
What is the InChIKey of 1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is WGZFFIMDWCDMAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22F3N3OS/c21-20(22,23)27-18-9-7-17(8-10-18)25-19(28)24-13-15-5-1-2-6-16(15)14-26-11-3-4-12-26/h1-2,5-10H,3-4,11-14H2,(H2,24,25,28)/p+1.
What are the key properties of 1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 410.49 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 8562925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).