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

C17H19FN2OS — CID 84955505

IUPAC1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1ccc(F)cc1)c1ccc(OC)cc1
InChIInChI=1S/C17H19FN2OS/c1-3-16(12-4-10-15(21-2)11-5-12)20-17(22)19-14-8-6-13(18)7-9-14/h4-11,16H,3H2,1-2H3,(H2,19,20,22)
InChIKeyPAJDIMPRBYGDGR-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.27
Rot. Bonds5

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

1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea (PubChem CID 84955505) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
PubChem CID84955505
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1ccc(F)cc1)c1ccc(OC)cc1
InChIInChI=1S/C17H19FN2OS/c1-3-16(12-4-10-15(21-2)11-5-12)20-17(22)19-14-8-6-13(18)7-9-14/h4-11,16H,3H2,1-2H3,(H2,19,20,22)
InChIKeyPAJDIMPRBYGDGR-UHFFFAOYSA-N
XLogP4.27
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100652435
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652514
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea
CID 100733763
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218189
1-(3-ethoxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652655
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100651983
1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215512
1-[(1R)-1-(4-methoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100652076
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea
CID 9218074

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea (CID 84955505) is 1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea is CCC(NC(=S)Nc1ccc(F)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea?
The InChIKey is PAJDIMPRBYGDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-3-16(12-4-10-15(21-2)11-5-12)20-17(22)19-14-8-6-13(18)7-9-14/h4-11,16H,3H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea?
1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea has a molecular weight of 318.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea is sourced from PubChem (CID 84955505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).