1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea

C14H12BrF2N3O3S — CID 78834052

IUPAC1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1OC(F)F)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C14H12BrF2N3O3S/c15-11-6-5-10(24-11)12(21)19-20-14(22)18-7-8-3-1-2-4-9(8)23-13(16)17/h1-6,13H,7H2,(H,19,21)(H2,18,20,22)
InChIKeyVZFDKWHLBILIBU-UHFFFAOYSA-N
MW420.24 g/mol
LogP3.26
Rot. Bonds5

About 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea

1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea (PubChem CID 78834052) has the molecular formula C14H12BrF2N3O3S and a molecular weight of 420.24 g/mol. Its IUPAC name is 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea
PubChem CID78834052
Molecular FormulaC14H12BrF2N3O3S
Molecular Weight420.24 g/mol
Exact Mass418.98
IUPAC Name1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1OC(F)F)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C14H12BrF2N3O3S/c15-11-6-5-10(24-11)12(21)19-20-14(22)18-7-8-3-1-2-4-9(8)23-13(16)17/h1-6,13H,7H2,(H,19,21)(H2,18,20,22)
InChIKeyVZFDKWHLBILIBU-UHFFFAOYSA-N
XLogP3.26
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.24
LogP ≤ 53.26
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-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(propoxymethyl)phenyl]methyl]urea
CID 78891487
2-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
CID 103754084
5-(cyclopropanecarbonylamino)-N-[[2-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 17471955
N-[4-[[2-(difluoromethoxy)phenyl]methylcarbamoylamino]phenyl]-2-methylpropanamide
CID 86987896
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(5-methylhexan-2-yl)urea
CID 78833839
4-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 30462324
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 4995803
5-bromo-N-[(2,3-dimethoxyphenyl)methyl]thiophene-2-carboxamide
CID 55594760
N-benzyl-3-[[2-(difluoromethoxy)phenyl]methylcarbamoylamino]propanamide
CID 51129432
N-[2-[[2-(difluoromethoxy)phenyl]methylamino]-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 24668774
2-[[2-(difluoromethoxy)phenyl]methylamino]ethylurea
CID 83109474
N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 17455488

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea (CID 78834052) is 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea is O=C(NCc1ccccc1OC(F)F)NNC(=O)c1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea?
The InChIKey is VZFDKWHLBILIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N3O3S/c15-11-6-5-10(24-11)12(21)19-20-14(22)18-7-8-3-1-2-4-9(8)23-13(16)17/h1-6,13H,7H2,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea?
1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea has a molecular weight of 420.24 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophene-2-carbonyl)amino]-3-[[2-(difluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 78834052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).