1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea

C12H13BrN2O2S — CID 47236407

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea
SMILESCN(Cc1cc(Br)cs1)C(=O)NCc1ccco1
InChIInChI=1S/C12H13BrN2O2S/c1-15(7-11-5-9(13)8-18-11)12(16)14-6-10-3-2-4-17-10/h2-5,8H,6-7H2,1H3,(H,14,16)
InChIKeyGIXOOWSCHNGWON-UHFFFAOYSA-N
MW329.22 g/mol
LogP3.45
Rot. Bonds4

About 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea

1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea (PubChem CID 47236407) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea
PubChem CID47236407
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea
SMILESCN(Cc1cc(Br)cs1)C(=O)NCc1ccco1
InChIInChI=1S/C12H13BrN2O2S/c1-15(7-11-5-9(13)8-18-11)12(16)14-6-10-3-2-4-17-10/h2-5,8H,6-7H2,1H3,(H,14,16)
InChIKeyGIXOOWSCHNGWON-UHFFFAOYSA-N
XLogP3.45
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 47247496
N-[(4-bromothiophen-2-yl)methyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 55963723
2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65220827
1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea
CID 47278857
1-[(2-ethoxy-3-pyridinyl)methyl]-3-(furan-2-ylmethyl)-1-methylurea
CID 53184960
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292900
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
CID 62174359
N-(furan-2-ylmethyl)acetamide
CID 2394850
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
N-[(4-bromothiophen-2-yl)methyl]-1-(furan-2-yl)propan-2-amine
CID 43432954
1-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(furan-2-ylmethyl)urea
CID 47125656
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(furan-2-ylmethyl)-1-methylurea
CID 47863150

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea (CID 47236407) is 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea is CN(Cc1cc(Br)cs1)C(=O)NCc1ccco1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea?
The InChIKey is GIXOOWSCHNGWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-15(7-11-5-9(13)8-18-11)12(16)14-6-10-3-2-4-17-10/h2-5,8H,6-7H2,1H3,(H,14,16).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea?
1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea has a molecular weight of 329.22 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-(furan-2-ylmethyl)-1-methylurea is sourced from PubChem (CID 47236407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).