1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea

C20H26FN3S — CID 8560143

IUPAC1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCCN(CC)Cc1ccccc1CNC(=S)Nc1ccc(C)c(F)c1
InChIInChI=1S/C20H26FN3S/c1-4-24(5-2)14-17-9-7-6-8-16(17)13-22-20(25)23-18-11-10-15(3)19(21)12-18/h6-12H,4-5,13-14H2,1-3H3,(H2,22,23,25)
InChIKeyWVTAUXUCGAIACG-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.46
Rot. Bonds7

About 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea

1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea (PubChem CID 8560143) has the molecular formula C20H26FN3S and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea
PubChem CID8560143
Molecular FormulaC20H26FN3S
Molecular Weight359.51 g/mol
Exact Mass359.18
IUPAC Name1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCCN(CC)Cc1ccccc1CNC(=S)Nc1ccc(C)c(F)c1
InChIInChI=1S/C20H26FN3S/c1-4-24(5-2)14-17-9-7-6-8-16(17)13-22-20(25)23-18-11-10-15(3)19(21)12-18/h6-12H,4-5,13-14H2,1-3H3,(H2,22,23,25)
InChIKeyWVTAUXUCGAIACG-UHFFFAOYSA-N
XLogP4.46
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea
CID 8560093
[2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium
CID 8560048
1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 24501843
1-(3-fluoro-4-hydroxy-5-phosphanylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 142879634
1-ethyl-3-(4-fluoro-3-methylphenyl)thiourea
CID 115610649
1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea
CID 167821116
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644
1-(3-fluoro-4-methylphenyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51290805
1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea
CID 4665239
4-acetamido-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 17460581
N-[[2-(diethylaminomethyl)phenyl]methyl]propanamide
CID 60674556
1-[4-(diethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]thiourea
CID 3849340

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea?
The IUPAC name of 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea (CID 8560143) is 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea?
The canonical SMILES for 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea is CCN(CC)Cc1ccccc1CNC(=S)Nc1ccc(C)c(F)c1.
What is the InChIKey of 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea?
The InChIKey is WVTAUXUCGAIACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3S/c1-4-24(5-2)14-17-9-7-6-8-16(17)13-22-20(25)23-18-11-10-15(3)19(21)12-18/h6-12H,4-5,13-14H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea?
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea has a molecular weight of 359.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea is sourced from PubChem (CID 8560143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).