3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea

C16H17BrF2N2O3S — CID 55809265

IUPAC3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea
SMILESCOc1cc(CN(C)C(=O)NCc2cc(Br)cs2)ccc1OC(F)F
InChIInChI=1S/C16H17BrF2N2O3S/c1-21(16(22)20-7-12-6-11(17)9-25-12)8-10-3-4-13(24-15(18)19)14(5-10)23-2/h3-6,9,15H,7-8H2,1-2H3,(H,20,22)
InChIKeyKUMFDCVRRZFDIH-UHFFFAOYSA-N
MW435.29 g/mol
LogP4.46
Rot. Bonds7

About 3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea

3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea (PubChem CID 55809265) has the molecular formula C16H17BrF2N2O3S and a molecular weight of 435.29 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea
PubChem CID55809265
Molecular FormulaC16H17BrF2N2O3S
Molecular Weight435.29 g/mol
Exact Mass434.01
IUPAC Name3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea
SMILESCOc1cc(CN(C)C(=O)NCc2cc(Br)cs2)ccc1OC(F)F
InChIInChI=1S/C16H17BrF2N2O3S/c1-21(16(22)20-7-12-6-11(17)9-25-12)8-10-3-4-13(24-15(18)19)14(5-10)23-2/h3-6,9,15H,7-8H2,1-2H3,(H,20,22)
InChIKeyKUMFDCVRRZFDIH-UHFFFAOYSA-N
XLogP4.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea with MolForge

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Related Compounds

N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]-2-methylbutanamide
CID 55930131
1-[(3-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-methylurea
CID 38326031
5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide
CID 27781128
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 55409823
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-heptan-2-yl-1-methylurea
CID 55505837
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-hydroxy-N-methylbenzamide
CID 31153420
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
2-(4-bromophenyl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 9261428
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 27781154
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-ethyl-1-[(3-fluorophenyl)methyl]urea
CID 55484556
N-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylcarbamoyl]phenyl]furan-2-carboxamide
CID 27781098
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-5-fluoro-N-methylpyridine-2-carboxamide
CID 84600803

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea (CID 55809265) is 3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea is COc1cc(CN(C)C(=O)NCc2cc(Br)cs2)ccc1OC(F)F.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea?
The InChIKey is KUMFDCVRRZFDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2N2O3S/c1-21(16(22)20-7-12-6-11(17)9-25-12)8-10-3-4-13(24-15(18)19)14(5-10)23-2/h3-6,9,15H,7-8H2,1-2H3,(H,20,22).
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea?
3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea has a molecular weight of 435.29 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl]-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylurea is sourced from PubChem (CID 55809265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).