1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea

C7H8BrN3O2S — CID 86835866

IUPAC1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea
SMILESCNC(=O)NNC(=O)c1csc(Br)c1
InChIInChI=1S/C7H8BrN3O2S/c1-9-7(13)11-10-6(12)4-2-5(8)14-3-4/h2-3H,1H3,(H,10,12)(H2,9,11,13)
InChIKeyAYESOXVGTJMZOF-UHFFFAOYSA-N
MW278.13 g/mol
LogP1.08
Rot. Bonds1

About 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea

1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea (PubChem CID 86835866) has the molecular formula C7H8BrN3O2S and a molecular weight of 278.13 g/mol. Its IUPAC name is 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea.

Molecular Properties

Compound Name1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea
PubChem CID86835866
Molecular FormulaC7H8BrN3O2S
Molecular Weight278.13 g/mol
Exact Mass276.95
IUPAC Name1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea
SMILESCNC(=O)NNC(=O)c1csc(Br)c1
InChIInChI=1S/C7H8BrN3O2S/c1-9-7(13)11-10-6(12)4-2-5(8)14-3-4/h2-3H,1H3,(H,10,12)(H2,9,11,13)
InChIKeyAYESOXVGTJMZOF-UHFFFAOYSA-N
XLogP1.08
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-methyl-5-(methylcarbamoyl)phenyl]thiophene-3-carboxamide
CID 39134325
N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-bromothiophene-3-carboxamide
CID 61219456
5-bromo-N-(2-hydroxypropyl)thiophene-3-carboxamide
CID 43418201
5-bromo-N-(2,4,6-trimethylphenyl)thiophene-3-carboxamide
CID 43424527
5-bromo-N-(1-thiophen-3-ylethyl)thiophene-3-carboxamide
CID 55209412
5-bromo-N-(3-hydroxy-2-methylbutan-2-yl)thiophene-3-carboxamide
CID 115884352
5-bromo-N-(4-bromobutan-2-yl)thiophene-3-carboxamide
CID 107966213
2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 43354005
N-[(2S)-1-aminopropan-2-yl]-5-bromothiophene-3-carboxamide
CID 120505953
methyl 2-[(5-bromothiophene-3-carbonyl)amino]propanoate
CID 60735474
5-bromo-N-octan-4-ylthiophene-3-carboxamide
CID 106025537
5-bromo-N-[1-(4-bromophenyl)ethyl]thiophene-3-carboxamide
CID 47159789

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea?
The IUPAC name of 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea (CID 86835866) is 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea.
What is the SMILES notation for 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea?
The canonical SMILES for 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea is CNC(=O)NNC(=O)c1csc(Br)c1.
What is the InChIKey of 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea?
The InChIKey is AYESOXVGTJMZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O2S/c1-9-7(13)11-10-6(12)4-2-5(8)14-3-4/h2-3H,1H3,(H,10,12)(H2,9,11,13).
What are the key properties of 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea?
1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea has a molecular weight of 278.13 g/mol, XLogP of 1.08, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophene-3-carbonyl)amino]-3-methylurea is sourced from PubChem (CID 86835866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).