1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea

C9H13BrN2OS — CID 130767255

IUPAC1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccsc1Br
InChIInChI=1S/C9H13BrN2OS/c1-6(2)12-9(13)11-5-7-3-4-14-8(7)10/h3-4,6H,5H2,1-2H3,(H2,11,12,13)
InChIKeyJQOHJPUNAKKKAO-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.72
Rot. Bonds3

About 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea

1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea (PubChem CID 130767255) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea
PubChem CID130767255
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccsc1Br
InChIInChI=1S/C9H13BrN2OS/c1-6(2)12-9(13)11-5-7-3-4-14-8(7)10/h3-4,6H,5H2,1-2H3,(H2,11,12,13)
InChIKeyJQOHJPUNAKKKAO-UHFFFAOYSA-N
XLogP2.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

N-[(2-bromothiophen-3-yl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 131169709
4-[(2-bromothiophen-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122013522
1-[(2-chlorophenyl)methyl]-3-propan-2-ylurea
CID 23548600
1-[(2-aminophenyl)methyl]-3-propan-2-ylurea
CID 4145188
1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea
CID 110774794
1-[(2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 23548352
1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 124843904
1-propan-2-yl-3-[(5-thiophen-2-ylfuran-2-yl)methyl]urea
CID 122264543
N-[(2-bromothiophen-3-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 167858795
1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea
CID 103110640
1-[(2-ethoxyphenyl)methyl]-3-propan-2-ylurea
CID 47375969
2-bromo-3-(bromomethyl)thiophene
CID 2735537

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea (CID 130767255) is 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCc1ccsc1Br.
What is the InChIKey of 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea?
The InChIKey is JQOHJPUNAKKKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-6(2)12-9(13)11-5-7-3-4-14-8(7)10/h3-4,6H,5H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea?
1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea has a molecular weight of 277.19 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromothiophen-3-yl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 130767255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).