N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

C23H16BrN3O3S — CID 17112130

IUPACN-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1)c1cccc(Br)c1
InChIInChI=1S/C23H16BrN3O3S/c24-16-7-3-6-15(11-16)21(28)27-23(31)26-18-9-4-8-17(13-18)25-22(29)20-12-14-5-1-2-10-19(14)30-20/h1-13H,(H,25,29)(H2,26,27,28,31)
InChIKeyFQTLWNAEBFPXJQ-UHFFFAOYSA-N
MW494.37 g/mol
LogP5.57
Rot. Bonds4

About N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 17112130) has the molecular formula C23H16BrN3O3S and a molecular weight of 494.37 g/mol. Its IUPAC name is N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
PubChem CID17112130
Molecular FormulaC23H16BrN3O3S
Molecular Weight494.37 g/mol
Exact Mass493.01
IUPAC NameN-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1)c1cccc(Br)c1
InChIInChI=1S/C23H16BrN3O3S/c24-16-7-3-6-15(11-16)21(28)27-23(31)26-18-9-4-8-17(13-18)25-22(29)20-12-14-5-1-2-10-19(14)30-20/h1-13H,(H,25,29)(H2,26,27,28,31)
InChIKeyFQTLWNAEBFPXJQ-UHFFFAOYSA-N
XLogP5.57
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112122
N-(3-bromophenyl)-1-benzofuran-2-carboxamide
CID 802478
N-[3-[(3-phenylmethoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17314567
N-[3-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17103113
phenyl 3-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 21041865
N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315615
N-[3-[(3-chlorobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 1136389
N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317180
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
N-[2-methoxy-4-[(3-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 1337055
N-[2-methyl-4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21214915

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (CID 17112130) is N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is O=C(NC(=S)Nc1cccc(NC(=O)c2cc3ccccc3o2)c1)c1cccc(Br)c1.
What is the InChIKey of N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is FQTLWNAEBFPXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O3S/c24-16-7-3-6-15(11-16)21(28)27-23(31)26-18-9-4-8-17(13-18)25-22(29)20-12-14-5-1-2-10-19(14)30-20/h1-13H,(H,25,29)(H2,26,27,28,31).
What are the key properties of N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 494.37 g/mol, XLogP of 5.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17112130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).