1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea

C9H10BrF3N2OS — CID 47140135

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCc1ccc(Br)s1)NCC(F)(F)F
InChIInChI=1S/C9H10BrF3N2OS/c10-7-2-1-6(17-7)3-4-14-8(16)15-5-9(11,12)13/h1-2H,3-5H2,(H2,14,15,16)
InChIKeyYGUAMQSNERTPAW-UHFFFAOYSA-N
MW331.16 g/mol
LogP2.91
Rot. Bonds4

About 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea

1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47140135) has the molecular formula C9H10BrF3N2OS and a molecular weight of 331.16 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID47140135
Molecular FormulaC9H10BrF3N2OS
Molecular Weight331.16 g/mol
Exact Mass329.96
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCCc1ccc(Br)s1)NCC(F)(F)F
InChIInChI=1S/C9H10BrF3N2OS/c10-7-2-1-6(17-7)3-4-14-8(16)15-5-9(11,12)13/h1-2H,3-5H2,(H2,14,15,16)
InChIKeyYGUAMQSNERTPAW-UHFFFAOYSA-N
XLogP2.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Chloroethyl)-3-(1,1,2-trifluoro-2-thiophen-2-ylethyl)urea
CID 140334983
1-[2-(5-Bromothiophen-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 30691281
1-[(5-Bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47228506
1-[(4-Bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47252492
1-[1-(5-Methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47376525
1-[2-(5-Bromothiophen-2-yl)ethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51117987
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 52216095
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 52216097
N-[(5-bromothiophen-2-yl)methyl]-4,4,4-trifluorobutanamide
CID 65711758
1-[2-(5-Bromothiophen-2-yl)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 78880341
1-[2-(5-Bromothiophen-2-yl)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 78880443
2-(5-bromothiophen-2-yl)-2,2-difluoro-N-methylethanamine
CID 84178226

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 47140135) is 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCCc1ccc(Br)s1)NCC(F)(F)F.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YGUAMQSNERTPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2OS/c10-7-2-1-6(17-7)3-4-14-8(16)15-5-9(11,12)13/h1-2H,3-5H2,(H2,14,15,16).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 331.16 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47140135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).