1,3-bis[(2-bromophenyl)-phenylmethyl]urea

C27H22Br2N2O — CID 3074696

IUPAC1,3-bis[(2-bromophenyl)-phenylmethyl]urea
SMILESO=C(NC(c1ccccc1)c1ccccc1Br)NC(c1ccccc1)c1ccccc1Br
InChIInChI=1S/C27H22Br2N2O/c28-23-17-9-7-15-21(23)25(19-11-3-1-4-12-19)30-27(32)31-26(20-13-5-2-6-14-20)22-16-8-10-18-24(22)29/h1-18,25-26H,(H2,30,31,32)
InChIKeyDPYPSFSAYSVHET-UHFFFAOYSA-N
MW550.29 g/mol
LogP7.39
Rot. Bonds6

About 1,3-bis[(2-bromophenyl)-phenylmethyl]urea

1,3-bis[(2-bromophenyl)-phenylmethyl]urea (PubChem CID 3074696) has the molecular formula C27H22Br2N2O and a molecular weight of 550.29 g/mol. Its IUPAC name is 1,3-bis[(2-bromophenyl)-phenylmethyl]urea.

Molecular Properties

Compound Name1,3-bis[(2-bromophenyl)-phenylmethyl]urea
PubChem CID3074696
Molecular FormulaC27H22Br2N2O
Molecular Weight550.29 g/mol
Exact Mass548.01
IUPAC Name1,3-bis[(2-bromophenyl)-phenylmethyl]urea
SMILESO=C(NC(c1ccccc1)c1ccccc1Br)NC(c1ccccc1)c1ccccc1Br
InChIInChI=1S/C27H22Br2N2O/c28-23-17-9-7-15-21(23)25(19-11-3-1-4-12-19)30-27(32)31-26(20-13-5-2-6-14-20)22-16-8-10-18-24(22)29/h1-18,25-26H,(H2,30,31,32)
InChIKeyDPYPSFSAYSVHET-UHFFFAOYSA-N
XLogP7.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.29
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2-bromophenyl)-phenylmethyl]urea?
The IUPAC name of 1,3-bis[(2-bromophenyl)-phenylmethyl]urea (CID 3074696) is 1,3-bis[(2-bromophenyl)-phenylmethyl]urea.
What is the SMILES notation for 1,3-bis[(2-bromophenyl)-phenylmethyl]urea?
The canonical SMILES for 1,3-bis[(2-bromophenyl)-phenylmethyl]urea is O=C(NC(c1ccccc1)c1ccccc1Br)NC(c1ccccc1)c1ccccc1Br.
What is the InChIKey of 1,3-bis[(2-bromophenyl)-phenylmethyl]urea?
The InChIKey is DPYPSFSAYSVHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br2N2O/c28-23-17-9-7-15-21(23)25(19-11-3-1-4-12-19)30-27(32)31-26(20-13-5-2-6-14-20)22-16-8-10-18-24(22)29/h1-18,25-26H,(H2,30,31,32).
What are the key properties of 1,3-bis[(2-bromophenyl)-phenylmethyl]urea?
1,3-bis[(2-bromophenyl)-phenylmethyl]urea has a molecular weight of 550.29 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2-bromophenyl)-phenylmethyl]urea is sourced from PubChem (CID 3074696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).