1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea

C17H19FN2O3S — CID 100666572

IUPAC1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2cccc(F)c2)c(OC)c1OC
InChIInChI=1S/C17H19FN2O3S/c1-21-14-8-7-11(15(22-2)16(14)23-3)10-19-17(24)20-13-6-4-5-12(18)9-13/h4-9H,10H2,1-3H3,(H2,19,20,24)
InChIKeyZZHZVEKZZLUBIM-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.34
Rot. Bonds6

About 1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea

1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea (PubChem CID 100666572) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
PubChem CID100666572
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2cccc(F)c2)c(OC)c1OC
InChIInChI=1S/C17H19FN2O3S/c1-21-14-8-7-11(15(22-2)16(14)23-3)10-19-17(24)20-13-6-4-5-12(18)9-13/h4-9H,10H2,1-3H3,(H2,19,20,24)
InChIKeyZZHZVEKZZLUBIM-UHFFFAOYSA-N
XLogP3.34
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667143
1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100666392
1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667189
ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate
CID 100666887
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111395604
(1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol
CID 94816511
1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 886944
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667015
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216611
1-(3H-benzimidazol-5-yl)-3-[(2,3-dimethoxyphenyl)methyl]thiourea;ethane
CID 145497541
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 3351558

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea (CID 100666572) is 1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)Nc2cccc(F)c2)c(OC)c1OC.
What is the InChIKey of 1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
The InChIKey is ZZHZVEKZZLUBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-21-14-8-7-11(15(22-2)16(14)23-3)10-19-17(24)20-13-6-4-5-12(18)9-13/h4-9H,10H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea?
1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea has a molecular weight of 350.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100666572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).