1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

C19H23BrFN3OS — CID 60589999

IUPAC1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cc(Br)ccc1F)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C19H23BrFN3OS/c20-15-5-6-16(21)14(12-15)7-8-22-19(25)23-13-17(18-4-3-11-26-18)24-9-1-2-10-24/h3-6,11-12,17H,1-2,7-10,13H2,(H2,22,23,25)
InChIKeyXQNSMBWVYJHMSB-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.33
Rot. Bonds7

About 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea

1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (PubChem CID 60589999) has the molecular formula C19H23BrFN3OS and a molecular weight of 440.38 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
PubChem CID60589999
Molecular FormulaC19H23BrFN3OS
Molecular Weight440.38 g/mol
Exact Mass439.07
IUPAC Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cc(Br)ccc1F)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C19H23BrFN3OS/c20-15-5-6-16(21)14(12-15)7-8-22-19(25)23-13-17(18-4-3-11-26-18)24-9-1-2-10-24/h3-6,11-12,17H,1-2,7-10,13H2,(H2,22,23,25)
InChIKeyXQNSMBWVYJHMSB-UHFFFAOYSA-N
XLogP4.33
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012026
5-bromo-2-hydroxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006527
1-[(4-fluorophenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 51291099
1-(3-bromophenyl)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]cyclopropane-1-carboxamide
CID 39984612
N-(4-chlorophenyl)-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamoylamino]butanamide
CID 60544565
1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
CID 47022400
3,5-difluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34979612
2-(4-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 51186575
1-[(1-hydroxycyclobutyl)methyl]-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 97078924
2,4-difluoro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 51186577
3-bromo-N-[2-oxo-2-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]ethyl]benzamide
CID 55378248
1-(2-imidazol-1-ylethyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea (CID 60589999) is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is O=C(NCCc1cc(Br)ccc1F)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
The InChIKey is XQNSMBWVYJHMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFN3OS/c20-15-5-6-16(21)14(12-15)7-8-22-19(25)23-13-17(18-4-3-11-26-18)24-9-1-2-10-24/h3-6,11-12,17H,1-2,7-10,13H2,(H2,22,23,25).
What are the key properties of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea?
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea has a molecular weight of 440.38 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 60589999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).