N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide

C23H15BrCl2N2O3S — CID 17334498

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C23H15BrCl2N2O3S/c24-14-3-1-13(2-4-14)19-8-6-16(30-19)12-27-23(32)28-22(29)21-10-9-20(31-21)17-11-15(25)5-7-18(17)26/h1-11H,12H2,(H2,27,28,29,32)
InChIKeyRWXNGTMCTPCFTI-UHFFFAOYSA-N
MW550.26 g/mol
LogP7.08
Rot. Bonds5

About N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide

N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide (PubChem CID 17334498) has the molecular formula C23H15BrCl2N2O3S and a molecular weight of 550.26 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
PubChem CID17334498
Molecular FormulaC23H15BrCl2N2O3S
Molecular Weight550.26 g/mol
Exact Mass547.94
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C23H15BrCl2N2O3S/c24-14-3-1-13(2-4-14)19-8-6-16(30-19)12-27-23(32)28-22(29)21-10-9-20(31-21)17-11-15(25)5-7-18(17)26/h1-11H,12H2,(H2,27,28,29,32)
InChIKeyRWXNGTMCTPCFTI-UHFFFAOYSA-N
XLogP7.08
TPSA67.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.26
LogP ≤ 57.08
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-chloro-2-methoxybenzamide
CID 17334292
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide
CID 9184943
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 17335206
5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
CID 54860224
5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methyl]furan-2-carboxamide
CID 17335172
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide
CID 17334224
N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
CID 54860373
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide
CID 17334219
2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide
CID 54860262
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-5-methylfuran-2-carboxamide
CID 46683025
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-chlorobenzamide
CID 9204124
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17115679

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide (CID 17334498) is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(-c2cc(Cl)ccc2Cl)o1.
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
The InChIKey is RWXNGTMCTPCFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrCl2N2O3S/c24-14-3-1-13(2-4-14)19-8-6-16(30-19)12-27-23(32)28-22(29)21-10-9-20(31-21)17-11-15(25)5-7-18(17)26/h1-11H,12H2,(H2,27,28,29,32).
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide has a molecular weight of 550.26 g/mol, XLogP of 7.08, 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-(2,5-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17334498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).