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

C20H17BrN2OS — CID 108898844

IUPAC1-[(3-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea
SMILESO=C(NCc1cccc(Br)c1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C20H17BrN2OS/c21-16-8-6-7-15(13-16)14-22-20(24)23-18-11-4-5-12-19(18)25-17-9-2-1-3-10-17/h1-13H,14H2,(H2,22,23,24)
InChIKeyMTHCZYVNIJVPAX-UHFFFAOYSA-N
MW413.34 g/mol
LogP5.92
Rot. Bonds5

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

1-[(3-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea (PubChem CID 108898844) has the molecular formula C20H17BrN2OS and a molecular weight of 413.34 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea
PubChem CID108898844
Molecular FormulaC20H17BrN2OS
Molecular Weight413.34 g/mol
Exact Mass412.02
IUPAC Name1-[(3-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea
SMILESO=C(NCc1cccc(Br)c1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C20H17BrN2OS/c21-16-8-6-7-15(13-16)14-22-20(24)23-18-11-4-5-12-19(18)25-17-9-2-1-3-10-17/h1-13H,14H2,(H2,22,23,24)
InChIKeyMTHCZYVNIJVPAX-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-[(2-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea
CID 108897858
1-[(3-bromophenyl)methyl]-3-naphthalen-1-ylurea
CID 108884702
1-[(3-bromophenyl)methyl]-3-(2-ethylphenyl)urea
CID 25236910
1-[2-(3-chlorophenyl)ethyl]-3-(2-phenylsulfanylphenyl)urea
CID 108901388
1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)urea
CID 108898949
1-benzyl-3-(2-methylsulfanylphenyl)urea
CID 47125363
1-[(3-bromophenyl)methyl]-3-(2,5-dimethylphenyl)urea
CID 108898947
1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
CID 60601402
1-(phenoxymethyl)-3-(2-phenylsulfanylphenyl)urea
CID 108888842
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
1-[(3-bromophenyl)methyl]-N-(2-phenylsulfanylphenyl)piperidine-3-carboxamide
CID 43924958
1-benzyl-3-(4-bromo-2-hydroxyphenyl)urea
CID 15645616

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea (CID 108898844) is 1-[(3-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea is O=C(NCc1cccc(Br)c1)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea?
The InChIKey is MTHCZYVNIJVPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2OS/c21-16-8-6-7-15(13-16)14-22-20(24)23-18-11-4-5-12-19(18)25-17-9-2-1-3-10-17/h1-13H,14H2,(H2,22,23,24).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea?
1-[(3-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-[(3-bromophenyl)methyl]-3-(2-phenylsulfanylphenyl)urea is sourced from PubChem (CID 108898844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).