1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea

C17H20BrN3O4S — CID 71940753

IUPAC1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea
SMILESCC1(NNC(=O)NCc2ccc(-c3ccc(Br)cc3)o2)CCS(=O)(=O)C1
InChIInChI=1S/C17H20BrN3O4S/c1-17(8-9-26(23,24)11-17)21-20-16(22)19-10-14-6-7-15(25-14)12-2-4-13(18)5-3-12/h2-7,21H,8-11H2,1H3,(H2,19,20,22)
InChIKeyNRVFLFINYHBXCW-UHFFFAOYSA-N
MW442.34 g/mol
LogP2.59
Rot. Bonds5

About 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea

1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea (PubChem CID 71940753) has the molecular formula C17H20BrN3O4S and a molecular weight of 442.34 g/mol. Its IUPAC name is 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea.

Molecular Properties

Compound Name1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea
PubChem CID71940753
Molecular FormulaC17H20BrN3O4S
Molecular Weight442.34 g/mol
Exact Mass441.04
IUPAC Name1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea
SMILESCC1(NNC(=O)NCc2ccc(-c3ccc(Br)cc3)o2)CCS(=O)(=O)C1
InChIInChI=1S/C17H20BrN3O4S/c1-17(8-9-26(23,24)11-17)21-20-16(22)19-10-14-6-7-15(25-14)12-2-4-13(18)5-3-12/h2-7,21H,8-11H2,1H3,(H2,19,20,22)
InChIKeyNRVFLFINYHBXCW-UHFFFAOYSA-N
XLogP2.59
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 71899906
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140285
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methylcyclopropane-1-carboxamide
CID 24588410
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methoxyacetamide
CID 47140638
N-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide
CID 60655415
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-5-methylfuran-2-carboxamide
CID 46683025
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-methylbenzamide
CID 9204101
methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate
CID 43424921
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 43055092
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 24588403
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-thiophen-3-ylacetamide
CID 24588409
2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140615

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea?
The IUPAC name of 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea (CID 71940753) is 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea.
What is the SMILES notation for 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea?
The canonical SMILES for 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea is CC1(NNC(=O)NCc2ccc(-c3ccc(Br)cc3)o2)CCS(=O)(=O)C1.
What is the InChIKey of 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea?
The InChIKey is NRVFLFINYHBXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4S/c1-17(8-9-26(23,24)11-17)21-20-16(22)19-10-14-6-7-15(25-14)12-2-4-13(18)5-3-12/h2-7,21H,8-11H2,1H3,(H2,19,20,22).
What are the key properties of 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea?
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea has a molecular weight of 442.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]urea is sourced from PubChem (CID 71940753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).