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

C15H15FN2OS — CID 886192

IUPAC1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCc2ccc(F)cc2)c1
InChIInChI=1S/C15H15FN2OS/c1-19-14-4-2-3-13(9-14)18-15(20)17-10-11-5-7-12(16)8-6-11/h2-9H,10H2,1H3,(H2,17,18,20)
InChIKeyBVHKWCWVXKXUEM-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.32
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 886192) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)thiourea
PubChem CID886192
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCc2ccc(F)cc2)c1
InChIInChI=1S/C15H15FN2OS/c1-19-14-4-2-3-13(9-14)18-15(20)17-10-11-5-7-12(16)8-6-11/h2-9H,10H2,1H3,(H2,17,18,20)
InChIKeyBVHKWCWVXKXUEM-UHFFFAOYSA-N
XLogP3.32
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)thiourea (CID 886192) is 1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NCc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is BVHKWCWVXKXUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c1-19-14-4-2-3-13(9-14)18-15(20)17-10-11-5-7-12(16)8-6-11/h2-9H,10H2,1H3,(H2,17,18,20).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)thiourea?
1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 290.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 886192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).