1-[(5-bromothiophen-2-yl)methyl]-3-propylurea

C9H13BrN2OS — CID 47218768

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-propylurea
SMILESCCCNC(=O)NCc1ccc(Br)s1
InChIInChI=1S/C9H13BrN2OS/c1-2-5-11-9(13)12-6-7-3-4-8(10)14-7/h3-4H,2,5-6H2,1H3,(H2,11,12,13)
InChIKeyNJESEUAGWWUUCT-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.72
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-3-propylurea

1-[(5-bromothiophen-2-yl)methyl]-3-propylurea (PubChem CID 47218768) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-propylurea.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-propylurea
PubChem CID47218768
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-propylurea
SMILESCCCNC(=O)NCc1ccc(Br)s1
InChIInChI=1S/C9H13BrN2OS/c1-2-5-11-9(13)12-6-7-3-4-8(10)14-7/h3-4H,2,5-6H2,1H3,(H2,11,12,13)
InChIKeyNJESEUAGWWUUCT-UHFFFAOYSA-N
XLogP2.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-propylurea?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-propylurea (CID 47218768) is 1-[(5-bromothiophen-2-yl)methyl]-3-propylurea.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-propylurea?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-propylurea is CCCNC(=O)NCc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-propylurea?
The InChIKey is NJESEUAGWWUUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-2-5-11-9(13)12-6-7-3-4-8(10)14-7/h3-4H,2,5-6H2,1H3,(H2,11,12,13).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-propylurea?
1-[(5-bromothiophen-2-yl)methyl]-3-propylurea has a molecular weight of 277.19 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-propylurea is sourced from PubChem (CID 47218768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).