1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea

C15H14F2N2OS — CID 978130

IUPAC1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(F)cc2F)c(C)c1
InChIInChI=1S/C15H14F2N2OS/c1-9-7-11(20-2)4-6-13(9)18-15(21)19-14-5-3-10(16)8-12(14)17/h3-8H,1-2H3,(H2,18,19,21)
InChIKeyUUDVEZQWVWKFHZ-UHFFFAOYSA-N
MW308.35 g/mol
LogP4.09
Rot. Bonds3

About 1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea

1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea (PubChem CID 978130) has the molecular formula C15H14F2N2OS and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea
PubChem CID978130
Molecular FormulaC15H14F2N2OS
Molecular Weight308.35 g/mol
Exact Mass308.08
IUPAC Name1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(F)cc2F)c(C)c1
InChIInChI=1S/C15H14F2N2OS/c1-9-7-11(20-2)4-6-13(9)18-15(21)19-14-5-3-10(16)8-12(14)17/h3-8H,1-2H3,(H2,18,19,21)
InChIKeyUUDVEZQWVWKFHZ-UHFFFAOYSA-N
XLogP4.09
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 54.09
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-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea (CID 978130) is 1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea is COc1ccc(NC(=S)Nc2ccc(F)cc2F)c(C)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea?
The InChIKey is UUDVEZQWVWKFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2OS/c1-9-7-11(20-2)4-6-13(9)18-15(21)19-14-5-3-10(16)8-12(14)17/h3-8H,1-2H3,(H2,18,19,21).
What are the key properties of 1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea?
1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea has a molecular weight of 308.35 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)thiourea is sourced from PubChem (CID 978130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).