1-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea

C17H19FN2S — CID 4272764

IUPAC1-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea
SMILESCC(C)N(Cc1ccccc1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H19FN2S/c1-13(2)20(12-14-6-4-3-5-7-14)17(21)19-16-10-8-15(18)9-11-16/h3-11,13H,12H2,1-2H3,(H,19,21)
InChIKeyKBCVIPPCPYEZIH-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.43
Rot. Bonds4

About 1-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea

1-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea (PubChem CID 4272764) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea
PubChem CID4272764
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name1-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea
SMILESCC(C)N(Cc1ccccc1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H19FN2S/c1-13(2)20(12-14-6-4-3-5-7-14)17(21)19-16-10-8-15(18)9-11-16/h3-11,13H,12H2,1-2H3,(H,19,21)
InChIKeyKBCVIPPCPYEZIH-UHFFFAOYSA-N
XLogP4.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
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-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea?
The IUPAC name of 1-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea (CID 4272764) is 1-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea.
What is the SMILES notation for 1-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea?
The canonical SMILES for 1-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea is CC(C)N(Cc1ccccc1)C(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea?
The InChIKey is KBCVIPPCPYEZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2S/c1-13(2)20(12-14-6-4-3-5-7-14)17(21)19-16-10-8-15(18)9-11-16/h3-11,13H,12H2,1-2H3,(H,19,21).
What are the key properties of 1-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea?
1-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea has a molecular weight of 302.42 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea is sourced from PubChem (CID 4272764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).