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

C20H16BrN3O5S — CID 17334255

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16BrN3O5S/c1-28-18-8-4-13(10-16(18)24(26)27)19(25)23-20(30)22-11-15-7-9-17(29-15)12-2-5-14(21)6-3-12/h2-10H,11H2,1H3,(H2,22,23,25,30)
InChIKeyUZTOYOVDCJGHJZ-UHFFFAOYSA-N
MW490.34 g/mol
LogP4.43
Rot. Bonds6

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

N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide (PubChem CID 17334255) has the molecular formula C20H16BrN3O5S and a molecular weight of 490.34 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide
PubChem CID17334255
Molecular FormulaC20H16BrN3O5S
Molecular Weight490.34 g/mol
Exact Mass489.00
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16BrN3O5S/c1-28-18-8-4-13(10-16(18)24(26)27)19(25)23-20(30)22-11-15-7-9-17(29-15)12-2-5-14(21)6-3-12/h2-10H,11H2,1H3,(H2,22,23,25,30)
InChIKeyUZTOYOVDCJGHJZ-UHFFFAOYSA-N
XLogP4.43
TPSA106.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide
CID 17335216
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide
CID 17334292
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide
CID 17334219
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide
CID 17334224
5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
CID 54860224
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide
CID 17334275
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-methoxynaphthalene-2-carboxamide
CID 17335195
4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17112171
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide
CID 9184943
N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide
CID 60794569
2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide
CID 54860262
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3,4-dimethoxybenzamide
CID 24672781

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide (CID 17334255) is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is UZTOYOVDCJGHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O5S/c1-28-18-8-4-13(10-16(18)24(26)27)19(25)23-20(30)22-11-15-7-9-17(29-15)12-2-5-14(21)6-3-12/h2-10H,11H2,1H3,(H2,22,23,25,30).
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide?
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 490.34 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 17334255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).