1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea

C20H17BrN2OS — CID 108897858

IUPAC1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea
SMILESO=C(NCc1ccccc1Br)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C20H17BrN2OS/c21-17-11-5-4-8-15(17)14-22-20(24)23-18-12-6-7-13-19(18)25-16-9-2-1-3-10-16/h1-13H,14H2,(H2,22,23,24)
InChIKeyGCNJCGHVOYCWGV-UHFFFAOYSA-N
MW413.34 g/mol
LogP5.92
Rot. Bonds5

About 1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea

1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea (PubChem CID 108897858) has the molecular formula C20H17BrN2OS and a molecular weight of 413.34 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea
PubChem CID108897858
Molecular FormulaC20H17BrN2OS
Molecular Weight413.34 g/mol
Exact Mass412.02
IUPAC Name1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea
SMILESO=C(NCc1ccccc1Br)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C20H17BrN2OS/c21-17-11-5-4-8-15(17)14-22-20(24)23-18-12-6-7-13-19(18)25-16-9-2-1-3-10-16/h1-13H,14H2,(H2,22,23,24)
InChIKeyGCNJCGHVOYCWGV-UHFFFAOYSA-N
XLogP5.92
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.34
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea
CID 108898844
1-(phenoxymethyl)-3-(2-phenylsulfanylphenyl)urea
CID 108888842
1-[2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)urea
CID 108899866
1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea
CID 108888275
2-hydroxy-N-(2-phenylsulfanylphenyl)acetamide
CID 8006850
2,2-dichloro-N-(2-phenylsulfanylphenyl)acetamide
CID 4053686
1-[(2-bromophenyl)methyl]-3-(3-chloro-2-methylphenyl)urea
CID 17379764
1-[(2-bromophenyl)methyl]-3-(2,4-dimethylphenyl)urea
CID 108897860
1-benzyl-3-(2-methylsulfanylphenyl)urea
CID 47125363
1-[2-(3-chlorophenyl)ethyl]-3-(2-phenylsulfanylphenyl)urea
CID 108901388
1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea
CID 61414161
N-[(2-bromophenyl)methyl]acetamide
CID 2824953

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea (CID 108897858) is 1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea is O=C(NCc1ccccc1Br)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea?
The InChIKey is GCNJCGHVOYCWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2OS/c21-17-11-5-4-8-15(17)14-22-20(24)23-18-12-6-7-13-19(18)25-16-9-2-1-3-10-16/h1-13H,14H2,(H2,22,23,24).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea?
1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea has a molecular weight of 413.34 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea is sourced from PubChem (CID 108897858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).