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

C18H22BrN3O3S — CID 111140615

IUPAC2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(-c2ccc(Br)cc2)o1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H22BrN3O3S/c1-2-20-18(22-15-9-10-26(23,24)12-15)21-11-16-7-8-17(25-16)13-3-5-14(19)6-4-13/h3-8,15H,2,9-12H2,1H3,(H2,20,21,22)
InChIKeyRKPFWYUGXVJLNW-UHFFFAOYSA-N
MW440.36 g/mol
LogP2.95
Rot. Bonds5

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

2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (PubChem CID 111140615) has the molecular formula C18H22BrN3O3S and a molecular weight of 440.36 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
PubChem CID111140615
Molecular FormulaC18H22BrN3O3S
Molecular Weight440.36 g/mol
Exact Mass439.06
IUPAC Name2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(-c2ccc(Br)cc2)o1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H22BrN3O3S/c1-2-20-18(22-15-9-10-26(23,24)12-15)21-11-16-7-8-17(25-16)13-3-5-14(19)6-4-13/h3-8,15H,2,9-12H2,1H3,(H2,20,21,22)
InChIKeyRKPFWYUGXVJLNW-UHFFFAOYSA-N
XLogP2.95
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140285
2-[2-(4-bromophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143546
2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140537
2-[[1-(4-bromophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792323
2-[(3-bromo-5-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143562
N-(4-bromophenyl)-3-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]propanamide
CID 111141413
2-[(4-bromo-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141950
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376
2-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140181
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111140409
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The IUPAC name of 2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (CID 111140615) is 2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is CCN/C(=N\Cc1ccc(-c2ccc(Br)cc2)o1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The InChIKey is RKPFWYUGXVJLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S/c1-2-20-18(22-15-9-10-26(23,24)12-15)21-11-16-7-8-17(25-16)13-3-5-14(19)6-4-13/h3-8,15H,2,9-12H2,1H3,(H2,20,21,22).
What are the key properties of 2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine has a molecular weight of 440.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111140615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).