1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea

C12H9F3N2OS — CID 47173526

IUPAC1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(NCc1cccs1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H9F3N2OS/c13-8-3-4-9(11(15)10(8)14)17-12(18)16-6-7-2-1-5-19-7/h1-5H,6H2,(H2,16,17,18)
InChIKeyIMGDISYMYOVLHB-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.49
Rot. Bonds3

About 1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea

1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea (PubChem CID 47173526) has the molecular formula C12H9F3N2OS and a molecular weight of 286.28 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea
PubChem CID47173526
Molecular FormulaC12H9F3N2OS
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea
SMILESO=C(NCc1cccs1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C12H9F3N2OS/c13-8-3-4-9(11(15)10(8)14)17-12(18)16-6-7-2-1-5-19-7/h1-5H,6H2,(H2,16,17,18)
InChIKeyIMGDISYMYOVLHB-UHFFFAOYSA-N
XLogP3.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111258385
N'-(2,3-difluorophenyl)-N-(thiophen-2-ylmethyl)oxamide
CID 47457450
4-thiophen-2-yl-N-(2,3,4-trifluorophenyl)butanamide
CID 78781844
(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 8718481
4-chloro-2-(thiophen-2-ylmethylcarbamoylamino)benzoic acid
CID 61195227
1-[2-(methylsulfinylmethyl)phenyl]-3-(thiophen-2-ylmethyl)urea
CID 75507329
1-[(3-fluorophenyl)methyl]-3-(2,3,4-trifluorophenyl)urea
CID 108892644
1-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)-3-(thiophen-2-ylmethyl)urea
CID 122244058
1-(2,6-diethylphenyl)-3-(thiophen-2-ylmethyl)urea
CID 47195993
1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 3700183
1-(pyridin-3-ylmethyl)-3-(2,3,4-trifluorophenyl)urea
CID 47193920
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea?
The IUPAC name of 1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea (CID 47173526) is 1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea is O=C(NCc1cccs1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea?
The InChIKey is IMGDISYMYOVLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS/c13-8-3-4-9(11(15)10(8)14)17-12(18)16-6-7-2-1-5-19-7/h1-5H,6H2,(H2,16,17,18).
What are the key properties of 1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea?
1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea has a molecular weight of 286.28 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea is sourced from PubChem (CID 47173526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).