1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea

C18H21FN2OS2 — CID 8679485

IUPAC1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)N(Cc1ccccc1O)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2OS2/c1-24-12-4-11-20-18(23)21(16-9-7-15(19)8-10-16)13-14-5-2-3-6-17(14)22/h2-3,5-10,22H,4,11-13H2,1H3,(H,20,23)
InChIKeyHLGUOYZQXBJKAV-UHFFFAOYSA-N
MW364.51 g/mol
LogP4.17
Rot. Bonds7

About 1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea

1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 8679485) has the molecular formula C18H21FN2OS2 and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID8679485
Molecular FormulaC18H21FN2OS2
Molecular Weight364.51 g/mol
Exact Mass364.11
IUPAC Name1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)N(Cc1ccccc1O)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2OS2/c1-24-12-4-11-20-18(23)21(16-9-7-15(19)8-10-16)13-14-5-2-3-6-17(14)22/h2-3,5-10,22H,4,11-13H2,1H3,(H,20,23)
InChIKeyHLGUOYZQXBJKAV-UHFFFAOYSA-N
XLogP4.17
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea (CID 8679485) is 1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)N(Cc1ccccc1O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is HLGUOYZQXBJKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2OS2/c1-24-12-4-11-20-18(23)21(16-9-7-15(19)8-10-16)13-14-5-2-3-6-17(14)22/h2-3,5-10,22H,4,11-13H2,1H3,(H,20,23).
What are the key properties of 1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea?
1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 364.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 8679485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).