1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea

C15H17BrN2OS — CID 86896043

IUPAC1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
SMILESCc1ccc(C(C)NC(=O)NCc2ccc(Br)cc2)s1
InChIInChI=1S/C15H17BrN2OS/c1-10-3-8-14(20-10)11(2)18-15(19)17-9-12-4-6-13(16)7-5-12/h3-8,11H,9H2,1-2H3,(H2,17,18,19)
InChIKeyCDPNGJNPYPSJLU-UHFFFAOYSA-N
MW353.29 g/mol
LogP4.38
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea

1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea (PubChem CID 86896043) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
PubChem CID86896043
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
SMILESCc1ccc(C(C)NC(=O)NCc2ccc(Br)cc2)s1
InChIInChI=1S/C15H17BrN2OS/c1-10-3-8-14(20-10)11(2)18-15(19)17-9-12-4-6-13(16)7-5-12/h3-8,11H,9H2,1-2H3,(H2,17,18,19)
InChIKeyCDPNGJNPYPSJLU-UHFFFAOYSA-N
XLogP4.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 65223596
2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 107838979
(2S)-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 54953706
(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid
CID 61475897
2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65223595
1-(5-methylthiophen-2-yl)ethylurea
CID 61356567
1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111506072
1-[(4-bromophenyl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108899407
(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61475940
1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62095422
1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea
CID 94576074
(1S)-1-(4-bromophenyl)-N-[1-(5-methylthiophen-2-yl)ethyl]ethanamine
CID 81360088

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea (CID 86896043) is 1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea is Cc1ccc(C(C)NC(=O)NCc2ccc(Br)cc2)s1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
The InChIKey is CDPNGJNPYPSJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-10-3-8-14(20-10)11(2)18-15(19)17-9-12-4-6-13(16)7-5-12/h3-8,11H,9H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea?
1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea has a molecular weight of 353.29 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea is sourced from PubChem (CID 86896043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).