1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

C8H8BrF3N2OS — CID 47252492

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCc1cc(Br)cs1)NCC(F)(F)F
InChIInChI=1S/C8H8BrF3N2OS/c9-5-1-6(16-3-5)2-13-7(15)14-4-8(10,11)12/h1,3H,2,4H2,(H2,13,14,15)
InChIKeyPXZIUDASWUVLMZ-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.87
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea

1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47252492) has the molecular formula C8H8BrF3N2OS and a molecular weight of 317.13 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID47252492
Molecular FormulaC8H8BrF3N2OS
Molecular Weight317.13 g/mol
Exact Mass315.95
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCc1cc(Br)cs1)NCC(F)(F)F
InChIInChI=1S/C8H8BrF3N2OS/c9-5-1-6(16-3-5)2-13-7(15)14-4-8(10,11)12/h1,3H,2,4H2,(H2,13,14,15)
InChIKeyPXZIUDASWUVLMZ-UHFFFAOYSA-N
XLogP2.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 47252492) is 1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCc1cc(Br)cs1)NCC(F)(F)F.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is PXZIUDASWUVLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2OS/c9-5-1-6(16-3-5)2-13-7(15)14-4-8(10,11)12/h1,3H,2,4H2,(H2,13,14,15).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 317.13 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47252492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).