1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea

C9H10ClF3N2OS — CID 54150217

IUPAC1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea
SMILESO=C(NCCCl)NC(c1cccs1)C(F)(F)F
InChIInChI=1S/C9H10ClF3N2OS/c10-3-4-14-8(16)15-7(9(11,12)13)6-2-1-5-17-6/h1-2,5,7H,3-4H2,(H2,14,15,16)
InChIKeyOHFBYXHJOOZRCW-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.89
Rot. Bonds4

About 1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea

1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea (PubChem CID 54150217) has the molecular formula C9H10ClF3N2OS and a molecular weight of 286.71 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea
PubChem CID54150217
Molecular FormulaC9H10ClF3N2OS
Molecular Weight286.71 g/mol
Exact Mass286.02
IUPAC Name1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea
SMILESO=C(NCCCl)NC(c1cccs1)C(F)(F)F
InChIInChI=1S/C9H10ClF3N2OS/c10-3-4-14-8(16)15-7(9(11,12)13)6-2-1-5-17-6/h1-2,5,7H,3-4H2,(H2,14,15,16)
InChIKeyOHFBYXHJOOZRCW-UHFFFAOYSA-N
XLogP2.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexyl-3-(thiophen-2-ylmethyl)urea
CID 649999
3-(2-Chloroacetyl)-1-[(thiophen-2-yl)methyl]urea
CID 7131305
2-chloro-N-(1-(thiophen-2-yl)ethyl)acetamide
CID 4961595
1,3-Dimethyl-1-[(thiophen-2-YL)methyl]urea
CID 53016462
1-Propan-2-yl-3-(2-thiophen-2-ylethyl)urea
CID 40096605
1-Cyclopentyl-3-methyl-3-[(thiophen-2-yl)methyl]urea
CID 38210636
3-Ethyl-1-methyl-1-[(thiophen-2-YL)methyl]urea
CID 53016484
1-Methyl-1-[(5-methylthiophen-2-YL)methyl]-3-(propan-2-YL)urea
CID 53016504
N-Cyclopentyl-N'-(2-thienylmethyl)urea
CID 17174400
3-fluoro-N-(thiophen-2-ylmethyl)azetidine-1-carboxamide
CID 132354167
1-Carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
CID 122429287
1-(2-Chloroethyl)-3-(1,1,2-trifluoro-2-thiophen-2-ylethyl)urea
CID 140334983

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea (CID 54150217) is 1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea is O=C(NCCCl)NC(c1cccs1)C(F)(F)F.
What is the InChIKey of 1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea?
The InChIKey is OHFBYXHJOOZRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2OS/c10-3-4-14-8(16)15-7(9(11,12)13)6-2-1-5-17-6/h1-2,5,7H,3-4H2,(H2,14,15,16).
What are the key properties of 1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea?
1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea has a molecular weight of 286.71 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(2,2,2-trifluoro-1-thiophen-2-ylethyl)urea is sourced from PubChem (CID 54150217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).