1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea

C17H27FN4S — CID 2960629

IUPAC1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea
SMILESCCCN1CCN(CCCNC(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C17H27FN4S/c1-2-9-21-11-13-22(14-12-21)10-3-8-19-17(23)20-16-6-4-15(18)5-7-16/h4-7H,2-3,8-14H2,1H3,(H2,19,20,23)
InChIKeyOVUQMJCKZUEUHO-UHFFFAOYSA-N
MW338.50 g/mol
LogP2.53
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea

1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea (PubChem CID 2960629) has the molecular formula C17H27FN4S and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea
PubChem CID2960629
Molecular FormulaC17H27FN4S
Molecular Weight338.50 g/mol
Exact Mass338.19
IUPAC Name1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea
SMILESCCCN1CCN(CCCNC(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C17H27FN4S/c1-2-9-21-11-13-22(14-12-21)10-3-8-19-17(23)20-16-6-4-15(18)5-7-16/h4-7H,2-3,8-14H2,1H3,(H2,19,20,23)
InChIKeyOVUQMJCKZUEUHO-UHFFFAOYSA-N
XLogP2.53
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea (CID 2960629) is 1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea is CCCN1CCN(CCCNC(=S)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea?
The InChIKey is OVUQMJCKZUEUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4S/c1-2-9-21-11-13-22(14-12-21)10-3-8-19-17(23)20-16-6-4-15(18)5-7-16/h4-7H,2-3,8-14H2,1H3,(H2,19,20,23).
What are the key properties of 1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea?
1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea has a molecular weight of 338.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-(4-propylpiperazin-1-yl)propyl]thiourea is sourced from PubChem (CID 2960629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).