N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide

C15H12IN3O3S — CID 3519140

IUPACN-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1I)c1ccc(O)cc1
InChIInChI=1S/C15H12IN3O3S/c16-12-4-2-1-3-11(12)14(22)17-15(23)19-18-13(21)9-5-7-10(20)8-6-9/h1-8,20H,(H,18,21)(H2,17,19,22,23)
InChIKeyBYWXXUIGQGBIMV-UHFFFAOYSA-N
MW441.25 g/mol
LogP1.95
Rot. Bonds2

About N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide

N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide (PubChem CID 3519140) has the molecular formula C15H12IN3O3S and a molecular weight of 441.25 g/mol. Its IUPAC name is N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide
PubChem CID3519140
Molecular FormulaC15H12IN3O3S
Molecular Weight441.25 g/mol
Exact Mass440.96
IUPAC NameN-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide
SMILESO=C(NNC(=S)NC(=O)c1ccccc1I)c1ccc(O)cc1
InChIInChI=1S/C15H12IN3O3S/c16-12-4-2-1-3-11(12)14(22)17-15(23)19-18-13(21)9-5-7-10(20)8-6-9/h1-8,20H,(H,18,21)(H2,17,19,22,23)
InChIKeyBYWXXUIGQGBIMV-UHFFFAOYSA-N
XLogP1.95
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.25
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-iodobenzamide
CID 3523048
N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-iodobenzamide
CID 3523057
2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3519138
methyl 3-[[(2-iodobenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17175745
2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 4929459
2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4980698
2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
CID 3534444
methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate
CID 1048295
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122714
N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555565
N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955372
2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087657

Frequently Asked Questions

What is the IUPAC name of N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide (CID 3519140) is N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide is O=C(NNC(=S)NC(=O)c1ccccc1I)c1ccc(O)cc1.
What is the InChIKey of N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide?
The InChIKey is BYWXXUIGQGBIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3O3S/c16-12-4-2-1-3-11(12)14(22)17-15(23)19-18-13(21)9-5-7-10(20)8-6-9/h1-8,20H,(H,18,21)(H2,17,19,22,23).
What are the key properties of N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide?
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide has a molecular weight of 441.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 3519140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).