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

C23H23FN2O2S — CID 4687198

IUPAC1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2ccccc2F)C(=S)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H23FN2O2S/c1-27-20-11-7-17(8-12-20)15-26(16-18-5-3-4-6-22(18)24)23(29)25-19-9-13-21(28-2)14-10-19/h3-14H,15-16H2,1-2H3,(H,25,29)
InChIKeyHKJBMHMDAAWAEI-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.24
Rot. Bonds7

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

1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 4687198) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID4687198
Molecular FormulaC23H23FN2O2S
Molecular Weight410.51 g/mol
Exact Mass410.15
IUPAC Name1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2ccccc2F)C(=S)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H23FN2O2S/c1-27-20-11-7-17(8-12-20)15-26(16-18-5-3-4-6-22(18)24)23(29)25-19-9-13-21(28-2)14-10-19/h3-14H,15-16H2,1-2H3,(H,25,29)
InChIKeyHKJBMHMDAAWAEI-UHFFFAOYSA-N
XLogP5.24
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3483225
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4104242
1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4169463
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 5201041
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3252075
3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3648382
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
CID 4983571
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139
3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173921
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141215

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea (CID 4687198) is 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(Cc2ccccc2F)C(=S)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is HKJBMHMDAAWAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c1-27-20-11-7-17(8-12-20)15-26(16-18-5-3-4-6-22(18)24)23(29)25-19-9-13-21(28-2)14-10-19/h3-14H,15-16H2,1-2H3,(H,25,29).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea?
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 410.51 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 4687198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).