1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea

C12H19BrN2O2 — CID 86998900

IUPAC1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea
SMILESCCCCCNC(=O)N(C)Cc1ccc(Br)o1
InChIInChI=1S/C12H19BrN2O2/c1-3-4-5-8-14-12(16)15(2)9-10-6-7-11(13)17-10/h6-7H,3-5,8-9H2,1-2H3,(H,14,16)
InChIKeyGFSCZLAQFOCSNA-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.37
Rot. Bonds6

About 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea

1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea (PubChem CID 86998900) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea.

Molecular Properties

Compound Name1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea
PubChem CID86998900
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea
SMILESCCCCCNC(=O)N(C)Cc1ccc(Br)o1
InChIInChI=1S/C12H19BrN2O2/c1-3-4-5-8-14-12(16)15(2)9-10-6-7-11(13)17-10/h6-7H,3-5,8-9H2,1-2H3,(H,14,16)
InChIKeyGFSCZLAQFOCSNA-UHFFFAOYSA-N
XLogP3.37
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]methyl]-N-butylbenzamide
CID 112838026
1-[(5-bromofuran-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea
CID 86999467
3,5-dibromo-N-[(5-bromofuran-2-yl)methyl]-N-methylbenzamide
CID 107980321
1-[(5-bromofuran-2-yl)methyl]-1-methylurea
CID 131134231
3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid
CID 62232100
N-[5-[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]-2-methylphenyl]acetamide
CID 86994844
N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-methylpropanamide
CID 60949729
N-[(5-bromofuran-2-yl)methyl]-N,5-dimethylthiophene-2-carboxamide
CID 71690397
1-[(5-bromofuran-2-yl)methyl]-3-(3-fluorophenyl)-1-methylurea
CID 47192722
1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-naphthalen-2-ylurea
CID 78871745
methyl N-[3-[[(5-bromofuran-2-yl)methyl-methylcarbamoyl]amino]phenyl]carbamate
CID 87010073
1-[(5-bromofuran-2-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-methylurea
CID 47198462

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea?
The IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea (CID 86998900) is 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea.
What is the SMILES notation for 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea?
The canonical SMILES for 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea is CCCCCNC(=O)N(C)Cc1ccc(Br)o1.
What is the InChIKey of 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea?
The InChIKey is GFSCZLAQFOCSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-3-4-5-8-14-12(16)15(2)9-10-6-7-11(13)17-10/h6-7H,3-5,8-9H2,1-2H3,(H,14,16).
What are the key properties of 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea?
1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea has a molecular weight of 303.20 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-yl)methyl]-1-methyl-3-pentylurea is sourced from PubChem (CID 86998900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).