1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea

C10H13BrN2O — CID 106831663

IUPAC1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
SMILESCNC(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrN2O/c1-7(13-10(14)12-2)8-3-5-9(11)6-4-8/h3-7H,1-2H3,(H2,12,13,14)/t7-/m0/s1
InChIKeyRCXUOOMQPYJXNO-ZETCQYMHSA-N
MW257.13 g/mol
LogP2.44
Rot. Bonds2

About 1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea

1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea (PubChem CID 106831663) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
PubChem CID106831663
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
SMILESCNC(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C10H13BrN2O/c1-7(13-10(14)12-2)8-3-5-9(11)6-4-8/h3-7H,1-2H3,(H2,12,13,14)/t7-/m0/s1
InChIKeyRCXUOOMQPYJXNO-ZETCQYMHSA-N
XLogP2.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1R)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 58762667
2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide
CID 81359398
2-amino-N-[1-(4-bromophenyl)ethyl]propanamide
CID 60718990
(2R)-2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]propanamide
CID 81359677
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]propanamide
CID 81359524
1-[(1S)-1-(4-bromophenyl)ethyl]-3-(4-fluorophenyl)urea
CID 26008081
3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid
CID 94221926
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
(2R)-2-[1-(4-bromophenyl)ethylamino]-N-methylpropanamide
CID 103740453
4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 81069199
(2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359997
1-[1-(4-bromophenyl)ethyl]-3-(2-propan-2-ylphenyl)urea
CID 3676665

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea?
The IUPAC name of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea (CID 106831663) is 1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea.
What is the SMILES notation for 1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea?
The canonical SMILES for 1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea is CNC(=O)N[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea?
The InChIKey is RCXUOOMQPYJXNO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13BrN2O/c1-7(13-10(14)12-2)8-3-5-9(11)6-4-8/h3-7H,1-2H3,(H2,12,13,14)/t7-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea?
1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea has a molecular weight of 257.13 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea is sourced from PubChem (CID 106831663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).