N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

C25H20BrN3O4S — CID 17317180

IUPACN-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C25H20BrN3O4S/c1-14-11-16(26)13-19(22(14)32-2)23(30)29-25(34)28-18-9-7-17(8-10-18)27-24(31)21-12-15-5-3-4-6-20(15)33-21/h3-13H,1-2H3,(H,27,31)(H2,28,29,30,34)
InChIKeyCKGDRBDZZMZHJB-UHFFFAOYSA-N
MW538.42 g/mol
LogP5.89
Rot. Bonds5

About N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide

N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 17317180) has the molecular formula C25H20BrN3O4S and a molecular weight of 538.42 g/mol. Its IUPAC name is N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
PubChem CID17317180
Molecular FormulaC25H20BrN3O4S
Molecular Weight538.42 g/mol
Exact Mass537.04
IUPAC NameN-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C25H20BrN3O4S/c1-14-11-16(26)13-19(22(14)32-2)23(30)29-25(34)28-18-9-7-17(8-10-18)27-24(31)21-12-15-5-3-4-6-20(15)33-21/h3-13H,1-2H3,(H,27,31)(H2,28,29,30,34)
InChIKeyCKGDRBDZZMZHJB-UHFFFAOYSA-N
XLogP5.89
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.42
LogP ≤ 55.89
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

N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317188
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214835
N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214817
N-[3-[(2-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112122
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22776187
N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17115643
N-[3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17315615
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate
CID 22780655
5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide
CID 3945792

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide (CID 17317180) is N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is CKGDRBDZZMZHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O4S/c1-14-11-16(26)13-19(22(14)32-2)23(30)29-25(34)28-18-9-7-17(8-10-18)27-24(31)21-12-15-5-3-4-6-20(15)33-21/h3-13H,1-2H3,(H,27,31)(H2,28,29,30,34).
What are the key properties of N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide?
N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 538.42 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17317180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).