1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea

C12H17BrN2O3S — CID 91649478

IUPAC1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea
SMILESCN(Cc1cc(Br)cs1)C(=O)NOC1CCCCO1
InChIInChI=1S/C12H17BrN2O3S/c1-15(7-10-6-9(13)8-19-10)12(16)14-18-11-4-2-3-5-17-11/h6,8,11H,2-5,7H2,1H3,(H,14,16)
InChIKeyMWCLJKHDLDXAHM-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.11
Rot. Bonds4

About 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea

1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea (PubChem CID 91649478) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea
PubChem CID91649478
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea
SMILESCN(Cc1cc(Br)cs1)C(=O)NOC1CCCCO1
InChIInChI=1S/C12H17BrN2O3S/c1-15(7-10-6-9(13)8-19-10)12(16)14-18-11-4-2-3-5-17-11/h6,8,11H,2-5,7H2,1H3,(H,14,16)
InChIKeyMWCLJKHDLDXAHM-UHFFFAOYSA-N
XLogP3.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea (CID 91649478) is 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea is CN(Cc1cc(Br)cs1)C(=O)NOC1CCCCO1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea?
The InChIKey is MWCLJKHDLDXAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-15(7-10-6-9(13)8-19-10)12(16)14-18-11-4-2-3-5-17-11/h6,8,11H,2-5,7H2,1H3,(H,14,16).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea?
1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea has a molecular weight of 349.25 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-(oxan-2-yloxy)urea is sourced from PubChem (CID 91649478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).