3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea

C17H19FN2S — CID 8683472

IUPAC3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
SMILESCc1ccc(C)c(NC(=S)N(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H19FN2S/c1-12-4-5-13(2)16(10-12)19-17(21)20(3)11-14-6-8-15(18)9-7-14/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyFRYSXMQUIBBMJC-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.27
Rot. Bonds3

About 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea

3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea (PubChem CID 8683472) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
PubChem CID8683472
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
SMILESCc1ccc(C)c(NC(=S)N(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H19FN2S/c1-12-4-5-13(2)16(10-12)19-17(21)20(3)11-14-6-8-15(18)9-7-14/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyFRYSXMQUIBBMJC-UHFFFAOYSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8683450
3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17371005
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681298
1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
CID 127514505
1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673518
1-[(4-fluorophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115571016
1-[(2,3-dimethoxyphenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8682696
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 19456149
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683458
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8682917
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea (CID 8683472) is 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea is Cc1ccc(C)c(NC(=S)N(C)Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea?
The InChIKey is FRYSXMQUIBBMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2S/c1-12-4-5-13(2)16(10-12)19-17(21)20(3)11-14-6-8-15(18)9-7-14/h4-10H,11H2,1-3H3,(H,19,21).
What are the key properties of 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea?
3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea has a molecular weight of 302.42 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 8683472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).