N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide

C12H8BrIN2O2S — CID 3322322

IUPACN-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1I)c1ccco1
InChIInChI=1S/C12H8BrIN2O2S/c13-7-3-4-9(8(14)6-7)15-12(19)16-11(17)10-2-1-5-18-10/h1-6H,(H2,15,16,17,19)
InChIKeyMQHTYZKQYHCBRY-UHFFFAOYSA-N
MW451.08 g/mol
LogP3.77
Rot. Bonds2

About N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide

N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 3322322) has the molecular formula C12H8BrIN2O2S and a molecular weight of 451.08 g/mol. Its IUPAC name is N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide
PubChem CID3322322
Molecular FormulaC12H8BrIN2O2S
Molecular Weight451.08 g/mol
Exact Mass449.85
IUPAC NameN-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1I)c1ccco1
InChIInChI=1S/C12H8BrIN2O2S/c13-7-3-4-9(8(14)6-7)15-12(19)16-11(17)10-2-1-5-18-10/h1-6H,(H2,15,16,17,19)
InChIKeyMQHTYZKQYHCBRY-UHFFFAOYSA-N
XLogP3.77
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.08
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-iodophenyl)carbamothioyl]furan-2-carboxamide
CID 1125144
4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide
CID 4212705
N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-chlorobenzamide
CID 4263729
N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide
CID 4000278
N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 5091898
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 1341400
N-[3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 4261831
N-[(2,3-dichlorophenyl)carbamothioyl]furan-2-carboxamide
CID 952249
N-[(4-bromo-2-methylphenyl)carbamoyl]furan-2-carboxamide
CID 110866599
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 1344884
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 4063907
N-[(4-bromo-2-iodophenyl)carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 3568567

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide (CID 3322322) is N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc(Br)cc1I)c1ccco1.
What is the InChIKey of N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is MQHTYZKQYHCBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrIN2O2S/c13-7-3-4-9(8(14)6-7)15-12(19)16-11(17)10-2-1-5-18-10/h1-6H,(H2,15,16,17,19).
What are the key properties of N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide?
N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 451.08 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-iodophenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 3322322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).