1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea

C19H20BrN3OS — CID 20885644

IUPAC1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea
SMILESCc1sc(-n2cccc2)c(C(C)NC(=O)Nc2cccc(Br)c2)c1C
InChIInChI=1S/C19H20BrN3OS/c1-12-14(3)25-18(23-9-4-5-10-23)17(12)13(2)21-19(24)22-16-8-6-7-15(20)11-16/h4-11,13H,1-3H3,(H2,21,22,24)
InChIKeyQAPHGLXGLIQTQU-UHFFFAOYSA-N
MW418.36 g/mol
LogP5.80
Rot. Bonds4

About 1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea

1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea (PubChem CID 20885644) has the molecular formula C19H20BrN3OS and a molecular weight of 418.36 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea
PubChem CID20885644
Molecular FormulaC19H20BrN3OS
Molecular Weight418.36 g/mol
Exact Mass417.05
IUPAC Name1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea
SMILESCc1sc(-n2cccc2)c(C(C)NC(=O)Nc2cccc(Br)c2)c1C
InChIInChI=1S/C19H20BrN3OS/c1-12-14(3)25-18(23-9-4-5-10-23)17(12)13(2)21-19(24)22-16-8-6-7-15(20)11-16/h4-11,13H,1-3H3,(H2,21,22,24)
InChIKeyQAPHGLXGLIQTQU-UHFFFAOYSA-N
XLogP5.80
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea
CID 20885648
1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea
CID 22510306
ethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate
CID 20907808
ethyl 3-[[(1R)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]carbamoylamino]benzoate
CID 92689207
1-[1-(3-bromophenyl)ethyl]-3-(3-chlorophenyl)urea
CID 60736658
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
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CID 55696724
1-(3-bromophenyl)-3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)urea
CID 42698489
1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(3-methylphenyl)urea
CID 20907787
N-(3-bromophenyl)-2-hydroxypropanamide
CID 82130318
N-(3-cyanophenyl)-4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carboxamide
CID 24624352

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea (CID 20885644) is 1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea is Cc1sc(-n2cccc2)c(C(C)NC(=O)Nc2cccc(Br)c2)c1C.
What is the InChIKey of 1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea?
The InChIKey is QAPHGLXGLIQTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3OS/c1-12-14(3)25-18(23-9-4-5-10-23)17(12)13(2)21-19(24)22-16-8-6-7-15(20)11-16/h4-11,13H,1-3H3,(H2,21,22,24).
What are the key properties of 1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea?
1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea has a molecular weight of 418.36 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea is sourced from PubChem (CID 20885644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).