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

C8H8BrF3N2OS — CID 47228506

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCc1ccc(Br)s1)NCC(F)(F)F
InChIInChI=1S/C8H8BrF3N2OS/c9-6-2-1-5(16-6)3-13-7(15)14-4-8(10,11)12/h1-2H,3-4H2,(H2,13,14,15)
InChIKeyNWZYLNIGYIOJRA-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.87
Rot. Bonds3

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

1-[(5-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47228506) has the molecular formula C8H8BrF3N2OS and a molecular weight of 317.13 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID47228506
Molecular FormulaC8H8BrF3N2OS
Molecular Weight317.13 g/mol
Exact Mass315.95
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCc1ccc(Br)s1)NCC(F)(F)F
InChIInChI=1S/C8H8BrF3N2OS/c9-6-2-1-5(16-6)3-13-7(15)14-4-8(10,11)12/h1-2H,3-4H2,(H2,13,14,15)
InChIKeyNWZYLNIGYIOJRA-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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Related Compounds

1,3-Dimethyl-1-((5-methylthiophen-2-yl)methyl)urea
CID 53016463
N-(2-{[(5-bromothiophen-2-yl)methyl]amino}ethyl)acetamide
CID 28710264
3-fluoro-N-[(5-methylthiophen-2-yl)methyl]azetidine-1-carboxamide
CID 126772152
3-fluoro-N-(thiophen-2-ylmethyl)azetidine-1-carboxamide
CID 132354167
N-[(5-bromothiophen-2-yl)methyl]-2,2,2-trifluoroacetamide
CID 59781614
1-Carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
CID 122429287
2-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-4-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazol-3-one
CID 153607620
[2-[[3-[(5-Bromothiophen-2-yl)methyl]-2-oxoimidazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
CID 174209701
[2-[[4-[(5-Bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
CID 174210878
1-(Aminomethylidene)-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
CID 174738774
N-[(5-bromothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 24702964
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 26650821

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea (CID 47228506) is 1-[(5-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCc1ccc(Br)s1)NCC(F)(F)F.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is NWZYLNIGYIOJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2OS/c9-6-2-1-5(16-6)3-13-7(15)14-4-8(10,11)12/h1-2H,3-4H2,(H2,13,14,15).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(5-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-[(5-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47228506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).