1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea

C13H12BrN3O4 — CID 17381934

IUPAC1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NNC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C13H12BrN3O4/c1-20-9-4-2-8(3-5-9)15-13(19)17-16-12(18)10-6-7-11(14)21-10/h2-7H,1H3,(H,16,18)(H2,15,17,19)
InChIKeyITYJPUXITFQHKG-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.52
Rot. Bonds3

About 1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea

1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea (PubChem CID 17381934) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea
PubChem CID17381934
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NNC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C13H12BrN3O4/c1-20-9-4-2-8(3-5-9)15-13(19)17-16-12(18)10-6-7-11(14)21-10/h2-7H,1H3,(H,16,18)(H2,15,17,19)
InChIKeyITYJPUXITFQHKG-UHFFFAOYSA-N
XLogP2.52
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea
CID 25226709
5-bromo-N-(2-bromo-5-methoxyphenyl)furan-2-carboxamide
CID 51130825
5-bromo-N-[2-[(4-methoxybenzoyl)amino]ethyl]furan-2-carboxamide
CID 108537811
N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 3379575
5-bromo-N-(4-heptoxyphenyl)furan-2-carboxamide
CID 4951508
5-bromo-N'-(3,4-dimethoxybenzoyl)furan-2-carbohydrazide
CID 2355027
5-bromo-N-[4-[2-[2-(4-ethoxybenzoyl)hydrazinyl]-2-oxoethyl]phenyl]furan-2-carboxamide
CID 46489816
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-phenylurea
CID 968636
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-5-bromofuran-2-carboxamide
CID 4503159
5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17128006
5-bromo-N-[4-(bromomethyl)phenyl]furan-2-carboxamide
CID 114310818

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea (CID 17381934) is 1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NNC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of 1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea?
The InChIKey is ITYJPUXITFQHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c1-20-9-4-2-8(3-5-9)15-13(19)17-16-12(18)10-6-7-11(14)21-10/h2-7H,1H3,(H,16,18)(H2,15,17,19).
What are the key properties of 1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea?
1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea has a molecular weight of 354.16 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 17381934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).