1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea

C15H14F2N2OS — CID 4799119

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C15H14F2N2OS/c1-10-2-4-11(5-3-10)18-15(20)19-12-6-8-13(9-7-12)21-14(16)17/h2-9,14H,1H3,(H2,18,19,20)
InChIKeyAANJZUMGXFBHLO-UHFFFAOYSA-N
MW308.35 g/mol
LogP4.95
Rot. Bonds4

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea

1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea (PubChem CID 4799119) has the molecular formula C15H14F2N2OS and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea
PubChem CID4799119
Molecular FormulaC15H14F2N2OS
Molecular Weight308.35 g/mol
Exact Mass308.08
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C15H14F2N2OS/c1-10-2-4-11(5-3-10)18-15(20)19-12-6-8-13(9-7-12)21-14(16)17/h2-9,14H,1H3,(H2,18,19,20)
InChIKeyAANJZUMGXFBHLO-UHFFFAOYSA-N
XLogP4.95
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

CID 2813478
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CID 63152
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CID 11695302
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CID 11695867
CID 11695867
CID 44447102
CID 44447102
CID 2822858
CID 2822858
CID 572170
CID 572170
CID 2968707
CID 2968707
CID 472928
CID 472928
CID 2732871
CID 2732871
CID 71568397
CID 71568397
CID 1231901
CID 1231901

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea (CID 4799119) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(SC(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea?
The InChIKey is AANJZUMGXFBHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2OS/c1-10-2-4-11(5-3-10)18-15(20)19-12-6-8-13(9-7-12)21-14(16)17/h2-9,14H,1H3,(H2,18,19,20).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea has a molecular weight of 308.35 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 4799119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).