1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea

C21H19FN2OS — CID 2210967

IUPAC1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
SMILESFc1ccc(CNC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H19FN2OS/c22-18-8-6-16(7-9-18)14-23-21(26)24-19-10-12-20(13-11-19)25-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,23,24,26)
InChIKeyQRBZWHJPVNTGAN-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.89
Rot. Bonds6

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

1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea (PubChem CID 2210967) has the molecular formula C21H19FN2OS and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
PubChem CID2210967
Molecular FormulaC21H19FN2OS
Molecular Weight366.46 g/mol
Exact Mass366.12
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
SMILESFc1ccc(CNC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H19FN2OS/c22-18-8-6-16(7-9-18)14-23-21(26)24-19-10-12-20(13-11-19)25-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,23,24,26)
InChIKeyQRBZWHJPVNTGAN-UHFFFAOYSA-N
XLogP4.89
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.89
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-phenyl-3-[(4-phenylmethoxyphenyl)methyl]thiourea
CID 168880124
1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea
CID 100669243
1-phenyl-3-(4-phenylmethoxyphenyl)thiourea
CID 807898
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4200590
1-(2,4-difluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 19648747
N-[(4-fluorophenyl)methyl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7478807
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
(4-phenylmethoxyphenyl)methylthiourea
CID 5277334
1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 8619418
1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-[(4-fluorophenyl)methyl]urea
CID 108988928

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea (CID 2210967) is 1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea is Fc1ccc(CNC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea?
The InChIKey is QRBZWHJPVNTGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2OS/c22-18-8-6-16(7-9-18)14-23-21(26)24-19-10-12-20(13-11-19)25-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,23,24,26).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea?
1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea has a molecular weight of 366.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea is sourced from PubChem (CID 2210967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).