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

C21H18F2N2OS — CID 100669243

IUPAC1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea
SMILESFc1ccc(COc2ccc(CNC(=S)Nc3ccccc3F)cc2)cc1
InChIInChI=1S/C21H18F2N2OS/c22-17-9-5-16(6-10-17)14-26-18-11-7-15(8-12-18)13-24-21(27)25-20-4-2-1-3-19(20)23/h1-12H,13-14H2,(H2,24,25,27)
InChIKeyOBZNFPQIMLSQID-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.03
Rot. Bonds6

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

1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea (PubChem CID 100669243) has the molecular formula C21H18F2N2OS and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea
PubChem CID100669243
Molecular FormulaC21H18F2N2OS
Molecular Weight384.45 g/mol
Exact Mass384.11
IUPAC Name1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea
SMILESFc1ccc(COc2ccc(CNC(=S)Nc3ccccc3F)cc2)cc1
InChIInChI=1S/C21H18F2N2OS/c22-17-9-5-16(6-10-17)14-26-18-11-7-15(8-12-18)13-24-21(27)25-20-4-2-1-3-19(20)23/h1-12H,13-14H2,(H2,24,25,27)
InChIKeyOBZNFPQIMLSQID-UHFFFAOYSA-N
XLogP5.03
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.03
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-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 2210967
1-phenyl-3-[(4-phenylmethoxyphenyl)methyl]thiourea
CID 168880124
1-(2-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)methyl]thiourea
CID 166435741
1-(2,4-difluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 19648747
N-[(4-fluorophenyl)methyl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7478807
1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea
CID 178078613
1-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649540
1-[(4-fluorophenyl)methyl]-3-[2-(phenoxymethyl)phenyl]urea
CID 60544437
1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 53364886
(4-phenylmethoxyphenyl)methylthiourea
CID 5277334
N-(2-fluorophenyl)-2-[(4-fluorophenyl)methoxy]benzamide
CID 26115053
1-fluoro-4-(phenoxymethyl)benzene
CID 957495

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea (CID 100669243) is 1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea is Fc1ccc(COc2ccc(CNC(=S)Nc3ccccc3F)cc2)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea?
The InChIKey is OBZNFPQIMLSQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2OS/c22-17-9-5-16(6-10-17)14-26-18-11-7-15(8-12-18)13-24-21(27)25-20-4-2-1-3-19(20)23/h1-12H,13-14H2,(H2,24,25,27).
What are the key properties of 1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea?
1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea has a molecular weight of 384.45 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea is sourced from PubChem (CID 100669243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).