1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea

C17H19FN2OS — CID 100673662

IUPAC1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H19FN2OS/c1-21-16-10-8-15(9-11-16)20-17(22)19-12-2-3-13-4-6-14(18)7-5-13/h4-11H,2-3,12H2,1H3,(H2,19,20,22)
InChIKeyWVGFDTHRHFHFFR-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.75
Rot. Bonds6

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

1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 100673662) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
PubChem CID100673662
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H19FN2OS/c1-21-16-10-8-15(9-11-16)20-17(22)19-12-2-3-13-4-6-14(18)7-5-13/h4-11H,2-3,12H2,1H3,(H2,19,20,22)
InChIKeyWVGFDTHRHFHFFR-UHFFFAOYSA-N
XLogP3.75
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810
1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677333
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677572
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 886944
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920006
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
1-[3-(4-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856
N-[2-(4-fluorophenyl)ethyl]-N'-(4-methoxyphenyl)propanediamide
CID 108948446
1-N-[2-(4-fluorophenyl)ethyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109048012

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea (CID 100673662) is 1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NCCCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is WVGFDTHRHFHFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-21-16-10-8-15(9-11-16)20-17(22)19-12-2-3-13-4-6-14(18)7-5-13/h4-11H,2-3,12H2,1H3,(H2,19,20,22).
What are the key properties of 1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea?
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 318.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 100673662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).