3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea

C17H19FN2OS — CID 8683458

IUPAC3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
SMILESCCOc1ccc(NC(=S)N(C)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C17H19FN2OS/c1-3-21-16-10-8-15(9-11-16)19-17(22)20(2)12-13-4-6-14(18)7-5-13/h4-11H,3,12H2,1-2H3,(H,19,22)
InChIKeyQHYLZFGODWCATF-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.05
Rot. Bonds5

About 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea

3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea (PubChem CID 8683458) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
PubChem CID8683458
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
SMILESCCOc1ccc(NC(=S)N(C)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C17H19FN2OS/c1-3-21-16-10-8-15(9-11-16)19-17(22)20(2)12-13-4-6-14(18)7-5-13/h4-11H,3,12H2,1-2H3,(H,19,22)
InChIKeyQHYLZFGODWCATF-UHFFFAOYSA-N
XLogP4.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea
CID 8680251
1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
CID 4666510
3-(4-ethoxyphenyl)-1-methyl-1-[(4-prop-2-enoxyphenyl)methyl]thiourea
CID 8682661
2-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 31214668
3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 78762371
2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111275601
1-[(2-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1-methylthiourea
CID 8680260
4-ethoxy-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 78770402
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)acetamide
CID 2289388
1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]thiourea
CID 8679571
2-(4-acetamidophenyl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 27823052

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea (CID 8683458) is 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea is CCOc1ccc(NC(=S)N(C)Cc2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea?
The InChIKey is QHYLZFGODWCATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-3-21-16-10-8-15(9-11-16)19-17(22)20(2)12-13-4-6-14(18)7-5-13/h4-11H,3,12H2,1-2H3,(H,19,22).
What are the key properties of 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea?
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea has a molecular weight of 318.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 8683458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).