1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea

C17H19FN2S — CID 19675224

IUPAC1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2cccc(F)c2)c(C)c1
InChIInChI=1S/C17H19FN2S/c1-11-7-8-16(12(2)9-11)13(3)19-17(21)20-15-6-4-5-14(18)10-15/h4-10,13H,1-3H3,(H2,19,20,21)
InChIKeyVSHBIJBDWWYYKI-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.49
Rot. Bonds3

About 1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea

1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea (PubChem CID 19675224) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea
PubChem CID19675224
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2cccc(F)c2)c(C)c1
InChIInChI=1S/C17H19FN2S/c1-11-7-8-16(12(2)9-11)13(3)19-17(21)20-15-6-4-5-14(18)10-15/h4-10,13H,1-3H3,(H2,19,20,21)
InChIKeyVSHBIJBDWWYYKI-UHFFFAOYSA-N
XLogP4.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea
CID 100746704
1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17298996
1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647850
1-(3-acetylphenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675250
1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea
CID 133215413
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647673
1-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-(3-methylphenyl)urea
CID 27474756
1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133215409
1-[1-(2,5-dimethylphenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 19675144
1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746464
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 133215384
1-(3-chlorophenyl)-3-[1-(2-methylphenyl)ethyl]thiourea
CID 133217013

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea (CID 19675224) is 1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea is Cc1ccc(C(C)NC(=S)Nc2cccc(F)c2)c(C)c1.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea?
The InChIKey is VSHBIJBDWWYYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2S/c1-11-7-8-16(12(2)9-11)13(3)19-17(21)20-15-6-4-5-14(18)10-15/h4-10,13H,1-3H3,(H2,19,20,21).
What are the key properties of 1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea?
1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea has a molecular weight of 302.42 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 19675224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).