1-(4-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea

C19H23FN2S — CID 2020334

IUPAC1-(4-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
SMILESCCCCc1ccc(NC(=S)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H23FN2S/c1-2-3-4-15-7-11-18(12-8-15)22-19(23)21-14-13-16-5-9-17(20)10-6-16/h5-12H,2-4,13-14H2,1H3,(H2,21,22,23)
InChIKeyDYZYHIFBALBRLH-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.70
Rot. Bonds7

About 1-(4-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea

1-(4-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea (PubChem CID 2020334) has the molecular formula C19H23FN2S and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
PubChem CID2020334
Molecular FormulaC19H23FN2S
Molecular Weight330.47 g/mol
Exact Mass330.16
IUPAC Name1-(4-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
SMILESCCCCc1ccc(NC(=S)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H23FN2S/c1-2-3-4-15-7-11-18(12-8-15)22-19(23)21-14-13-16-5-9-17(20)10-6-16/h5-12H,2-4,13-14H2,1H3,(H2,21,22,23)
InChIKeyDYZYHIFBALBRLH-UHFFFAOYSA-N
XLogP4.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.70
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-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea (CID 2020334) is 1-(4-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea is CCCCc1ccc(NC(=S)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
The InChIKey is DYZYHIFBALBRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2S/c1-2-3-4-15-7-11-18(12-8-15)22-19(23)21-14-13-16-5-9-17(20)10-6-16/h5-12H,2-4,13-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-(4-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea?
1-(4-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea has a molecular weight of 330.47 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 2020334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).