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

C9H10BrF3N2OS — CID 115583983

IUPAC1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCN(Cc1cc(Br)cs1)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H10BrF3N2OS/c1-15(3-7-2-6(10)4-17-7)8(16)14-5-9(11,12)13/h2,4H,3,5H2,1H3,(H,14,16)
InChIKeyYWRHNHSPNBQHBP-UHFFFAOYSA-N
MW331.16 g/mol
LogP3.21
Rot. Bonds3

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

1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115583983) has the molecular formula C9H10BrF3N2OS and a molecular weight of 331.16 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID115583983
Molecular FormulaC9H10BrF3N2OS
Molecular Weight331.16 g/mol
Exact Mass329.96
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCN(Cc1cc(Br)cs1)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H10BrF3N2OS/c1-15(3-7-2-6(10)4-17-7)8(16)14-5-9(11,12)13/h2,4H,3,5H2,1H3,(H,14,16)
InChIKeyYWRHNHSPNBQHBP-UHFFFAOYSA-N
XLogP3.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea (CID 115583983) is 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea is CN(Cc1cc(Br)cs1)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YWRHNHSPNBQHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2OS/c1-15(3-7-2-6(10)4-17-7)8(16)14-5-9(11,12)13/h2,4H,3,5H2,1H3,(H,14,16).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea?
1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 331.16 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115583983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).