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

C17H19FN2S — CID 19675344

IUPAC1-[(4-fluorophenyl)methyl]-3-(1-phenylpropyl)thiourea
SMILESCCC(NC(=S)NCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C17H19FN2S/c1-2-16(14-6-4-3-5-7-14)20-17(21)19-12-13-8-10-15(18)11-9-13/h3-11,16H,2,12H2,1H3,(H2,19,20,21)
InChIKeyXVINKGCPRSZZLX-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.94
Rot. Bonds5

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

1-[(4-fluorophenyl)methyl]-3-(1-phenylpropyl)thiourea (PubChem CID 19675344) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(1-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(1-phenylpropyl)thiourea
PubChem CID19675344
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(1-phenylpropyl)thiourea
SMILESCCC(NC(=S)NCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C17H19FN2S/c1-2-16(14-6-4-3-5-7-14)20-17(21)19-12-13-8-10-15(18)11-9-13/h3-11,16H,2,12H2,1H3,(H2,19,20,21)
InChIKeyXVINKGCPRSZZLX-UHFFFAOYSA-N
XLogP3.94
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(1-phenylpropyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(1-phenylpropyl)thiourea (CID 19675344) is 1-[(4-fluorophenyl)methyl]-3-(1-phenylpropyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(1-phenylpropyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(1-phenylpropyl)thiourea is CCC(NC(=S)NCc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(1-phenylpropyl)thiourea?
The InChIKey is XVINKGCPRSZZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2S/c1-2-16(14-6-4-3-5-7-14)20-17(21)19-12-13-8-10-15(18)11-9-13/h3-11,16H,2,12H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(1-phenylpropyl)thiourea?
1-[(4-fluorophenyl)methyl]-3-(1-phenylpropyl)thiourea has a molecular weight of 302.42 g/mol, XLogP of 3.94, 5 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-(1-phenylpropyl)thiourea is sourced from PubChem (CID 19675344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).