1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C15H12BrF3N2OS — CID 3775180

IUPAC1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCc1cccc(Br)c1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H12BrF3N2OS/c16-11-3-1-2-10(8-11)9-20-14(22)21-12-4-6-13(7-5-12)23-15(17,18)19/h1-8H,9H2,(H2,20,21,22)
InChIKeyCICBPAWSCODXFM-UHFFFAOYSA-N
MW405.24 g/mol
LogP5.38
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 3775180) has the molecular formula C15H12BrF3N2OS and a molecular weight of 405.24 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID3775180
Molecular FormulaC15H12BrF3N2OS
Molecular Weight405.24 g/mol
Exact Mass403.98
IUPAC Name1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(NCc1cccc(Br)c1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H12BrF3N2OS/c16-11-3-1-2-10(8-11)9-20-14(22)21-12-4-6-13(7-5-12)23-15(17,18)19/h1-8H,9H2,(H2,20,21,22)
InChIKeyCICBPAWSCODXFM-UHFFFAOYSA-N
XLogP5.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.24
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[(3-bromophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898790
1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3533821
1-(4-chlorophenyl)-3-[[4-(trifluoromethylsulfanyl)phenyl]methyl]urea
CID 172617529
1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea
CID 108898942
1-[4-(1-aminoethyl)phenyl]-3-[(3-bromophenyl)methyl]urea
CID 61414360
1-[(3-bromophenyl)methyl]-3-(3-chlorophenyl)urea
CID 60969136
3-[[(4-bromophenyl)carbamoylamino]methyl]benzoic acid
CID 61189827
1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3451199
N-[(3-bromophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778314
2-(3-bromophenyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 63895311
1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea
CID 108870136
1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108898870

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 3775180) is 1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is O=C(NCc1cccc(Br)c1)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is CICBPAWSCODXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2OS/c16-11-3-1-2-10(8-11)9-20-14(22)21-12-4-6-13(7-5-12)23-15(17,18)19/h1-8H,9H2,(H2,20,21,22).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 405.24 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 3775180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).