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

C18H21FN2S — CID 17283317

IUPAC1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea
SMILESFc1ccc(CNC(=S)NCCCCc2ccccc2)cc1
InChIInChI=1S/C18H21FN2S/c19-17-11-9-16(10-12-17)14-21-18(22)20-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12H,4-5,8,13-14H2,(H2,20,21,22)
InChIKeyYRDYUMNOUMRIQL-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.81
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea (PubChem CID 17283317) has the molecular formula C18H21FN2S and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea
PubChem CID17283317
Molecular FormulaC18H21FN2S
Molecular Weight316.45 g/mol
Exact Mass316.14
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea
SMILESFc1ccc(CNC(=S)NCCCCc2ccccc2)cc1
InChIInChI=1S/C18H21FN2S/c19-17-11-9-16(10-12-17)14-21-18(22)20-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12H,4-5,8,13-14H2,(H2,20,21,22)
InChIKeyYRDYUMNOUMRIQL-UHFFFAOYSA-N
XLogP3.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylbutyl)-3-propylthiourea
CID 19650176
1-(3,3-diphenylpropyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19650233
1-benzyl-3-undecylthiourea
CID 19651318
1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 3783893
N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid
CID 17078916
methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate
CID 9053745
1-benzyl-3-(3-methoxypropyl)thiourea
CID 19649292
1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
CID 4968462
1-benzyl-3-propylthiourea
CID 12725927
1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 3748869
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea (CID 17283317) is 1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea is Fc1ccc(CNC(=S)NCCCCc2ccccc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea?
The InChIKey is YRDYUMNOUMRIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2S/c19-17-11-9-16(10-12-17)14-21-18(22)20-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12H,4-5,8,13-14H2,(H2,20,21,22).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea?
1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea has a molecular weight of 316.45 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea is sourced from PubChem (CID 17283317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).