1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea

C13H14BrN3OS — CID 122160095

IUPAC1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea
SMILESCC(NC(=O)NCc1sccc1Br)c1cccnc1
InChIInChI=1S/C13H14BrN3OS/c1-9(10-3-2-5-15-7-10)17-13(18)16-8-12-11(14)4-6-19-12/h2-7,9H,8H2,1H3,(H2,16,17,18)
InChIKeySIUUWSUHYPOSPD-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.47
Rot. Bonds4

About 1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea

1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea (PubChem CID 122160095) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea
PubChem CID122160095
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea
SMILESCC(NC(=O)NCc1sccc1Br)c1cccnc1
InChIInChI=1S/C13H14BrN3OS/c1-9(10-3-2-5-15-7-10)17-13(18)16-8-12-11(14)4-6-19-12/h2-7,9H,8H2,1H3,(H2,16,17,18)
InChIKeySIUUWSUHYPOSPD-UHFFFAOYSA-N
XLogP3.47
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1-phenylcyclopropyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 94163986
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid
CID 62670638
1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 47014437
1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 94028539
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 96997624
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 95307063
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 94028530
1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 94160263
(1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine
CID 81345327
1-[(1R)-1-(2-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 33252364

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea (CID 122160095) is 1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea is CC(NC(=O)NCc1sccc1Br)c1cccnc1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea?
The InChIKey is SIUUWSUHYPOSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-9(10-3-2-5-15-7-10)17-13(18)16-8-12-11(14)4-6-19-12/h2-7,9H,8H2,1H3,(H2,16,17,18).
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea?
1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea has a molecular weight of 340.25 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-3-(1-pyridin-3-ylethyl)urea is sourced from PubChem (CID 122160095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).