N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide

C23H22BrN3O4S — CID 26169328

IUPACN-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1Br
InChIInChI=1S/C23H22BrN3O4S/c1-14(2)13-31-19-9-8-15(11-18(19)24)21(28)27-23(32)26-17-6-3-5-16(12-17)25-22(29)20-7-4-10-30-20/h3-12,14H,13H2,1-2H3,(H,25,29)(H2,26,27,28,32)
InChIKeyPPFPKOKMUBXJEX-UHFFFAOYSA-N
MW516.42 g/mol
LogP5.46
Rot. Bonds7

About N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide

N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide (PubChem CID 26169328) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
PubChem CID26169328
Molecular FormulaC23H22BrN3O4S
Molecular Weight516.42 g/mol
Exact Mass515.05
IUPAC NameN-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1Br
InChIInChI=1S/C23H22BrN3O4S/c1-14(2)13-31-19-9-8-15(11-18(19)24)21(28)27-23(32)26-17-6-3-5-16(12-17)25-22(29)20-7-4-10-30-20/h3-12,14H,13H2,1-2H3,(H,25,29)(H2,26,27,28,32)
InChIKeyPPFPKOKMUBXJEX-UHFFFAOYSA-N
XLogP5.46
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.42
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235888
3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
3-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43887006
3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17352165
3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133428
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943
N-[3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3913489
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43878123
methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17352230
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 1341400
3-bromo-4-(3-methylbutoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235882
3-bromo-N-[[4-(ethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17234544

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide (CID 26169328) is N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1Br.
What is the InChIKey of N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The InChIKey is PPFPKOKMUBXJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c1-14(2)13-31-19-9-8-15(11-18(19)24)21(28)27-23(32)26-17-6-3-5-16(12-17)25-22(29)20-7-4-10-30-20/h3-12,14H,13H2,1-2H3,(H,25,29)(H2,26,27,28,32).
What are the key properties of N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide has a molecular weight of 516.42 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 26169328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).