N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide

C20H16BrClN2O3S — CID 17334292

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H16BrClN2O3S/c1-26-18-8-6-14(22)10-16(18)19(25)24-20(28)23-11-15-7-9-17(27-15)12-2-4-13(21)5-3-12/h2-10H,11H2,1H3,(H2,23,24,25,28)
InChIKeyNLDLIBUQHYVHSA-UHFFFAOYSA-N
MW479.78 g/mol
LogP5.18
Rot. Bonds5

About N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide

N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide (PubChem CID 17334292) has the molecular formula C20H16BrClN2O3S and a molecular weight of 479.78 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide
PubChem CID17334292
Molecular FormulaC20H16BrClN2O3S
Molecular Weight479.78 g/mol
Exact Mass477.98
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H16BrClN2O3S/c1-26-18-8-6-14(22)10-16(18)19(25)24-20(28)23-11-15-7-9-17(27-15)12-2-4-13(21)5-3-12/h2-10H,11H2,1H3,(H2,23,24,25,28)
InChIKeyNLDLIBUQHYVHSA-UHFFFAOYSA-N
XLogP5.18
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.78
LogP ≤ 55.18
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]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17334498
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide
CID 17334255
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide
CID 17334219
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-methoxynaphthalene-2-carboxamide
CID 17335195
2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide
CID 54860411
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 17335241
5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 28687745
5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
CID 54860224
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide
CID 9184943
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide
CID 17334224
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2,4-dimethoxybenzamide
CID 9021349
2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide
CID 54860262

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide (CID 17334292) is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide?
The InChIKey is NLDLIBUQHYVHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O3S/c1-26-18-8-6-14(22)10-16(18)19(25)24-20(28)23-11-15-7-9-17(27-15)12-2-4-13(21)5-3-12/h2-10H,11H2,1H3,(H2,23,24,25,28).
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide?
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide has a molecular weight of 479.78 g/mol, XLogP of 5.18, 5 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]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 17334292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).