N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide

C21H19BrN2O3S — CID 17334224

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C21H19BrN2O3S/c1-2-26-17-5-3-4-15(12-17)20(25)24-21(28)23-13-18-10-11-19(27-18)14-6-8-16(22)9-7-14/h3-12H,2,13H2,1H3,(H2,23,24,25,28)
InChIKeySCKWSHWRFKOWIG-UHFFFAOYSA-N
MW459.37 g/mol
LogP4.91
Rot. Bonds6

About N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide

N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide (PubChem CID 17334224) has the molecular formula C21H19BrN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide
PubChem CID17334224
Molecular FormulaC21H19BrN2O3S
Molecular Weight459.37 g/mol
Exact Mass458.03
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C21H19BrN2O3S/c1-2-26-17-5-3-4-15(12-17)20(25)24-21(28)23-13-18-10-11-19(27-18)14-6-8-16(22)9-7-14/h3-12H,2,13H2,1H3,(H2,23,24,25,28)
InChIKeySCKWSHWRFKOWIG-UHFFFAOYSA-N
XLogP4.91
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide
CID 17334275
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide
CID 17334219
5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
CID 54860224
2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide
CID 54860262
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-methylbenzamide
CID 9204101
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide
CID 9184943
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957810
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide
CID 17334292
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide
CID 54860237
N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide
CID 17194426
3-ethoxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 4957698
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17334498

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide (CID 17334224) is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)c1.
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide?
The InChIKey is SCKWSHWRFKOWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S/c1-2-26-17-5-3-4-15(12-17)20(25)24-21(28)23-13-18-10-11-19(27-18)14-6-8-16(22)9-7-14/h3-12H,2,13H2,1H3,(H2,23,24,25,28).
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide?
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide has a molecular weight of 459.37 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 17334224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).