N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide

C14H10IN3O4S — CID 17104146

IUPACN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(I)cc1
InChIInChI=1S/C14H10IN3O4S/c15-9-3-1-8(2-4-9)13(20)17-14(23)16-11-7-10(18(21)22)5-6-12(11)19/h1-7,19H,(H2,16,17,20,23)
InChIKeyFMJKOGQLRCHFCF-UHFFFAOYSA-N
MW443.22 g/mol
LogP3.03
Rot. Bonds3

About N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide

N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide (PubChem CID 17104146) has the molecular formula C14H10IN3O4S and a molecular weight of 443.22 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide
PubChem CID17104146
Molecular FormulaC14H10IN3O4S
Molecular Weight443.22 g/mol
Exact Mass442.94
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(I)cc1
InChIInChI=1S/C14H10IN3O4S/c15-9-3-1-8(2-4-9)13(20)17-14(23)16-11-7-10(18(21)22)5-6-12(11)19/h1-7,19H,(H2,16,17,20,23)
InChIKeyFMJKOGQLRCHFCF-UHFFFAOYSA-N
XLogP3.03
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.22
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide 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

methyl 3-[(2-hydroxy-5-nitrophenyl)carbamothioylcarbamoyl]benzoate
CID 17175537
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956850
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 4631697
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 17100127
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide
CID 2278634
N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide
CID 11438918
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide
CID 4945834
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide
CID 17115404
N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 4981026
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide (CID 17104146) is N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide is O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(I)cc1.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide?
The InChIKey is FMJKOGQLRCHFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10IN3O4S/c15-9-3-1-8(2-4-9)13(20)17-14(23)16-11-7-10(18(21)22)5-6-12(11)19/h1-7,19H,(H2,16,17,20,23).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide?
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide has a molecular weight of 443.22 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-4-iodobenzamide is sourced from PubChem (CID 17104146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).