N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide

C16H15IN2O2S — CID 5121233

IUPACN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)c2ccc(C)c(I)c2)c1
InChIInChI=1S/C16H15IN2O2S/c1-9-3-6-14(20)13(7-9)18-16(22)19-15(21)11-5-4-10(2)12(17)8-11/h3-8,20H,1-2H3,(H2,18,19,21,22)
InChIKeyUFUHRNCCERZDRR-UHFFFAOYSA-N
MW426.28 g/mol
LogP3.74
Rot. Bonds2

About N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide

N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide (PubChem CID 5121233) has the molecular formula C16H15IN2O2S and a molecular weight of 426.28 g/mol. Its IUPAC name is N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
PubChem CID5121233
Molecular FormulaC16H15IN2O2S
Molecular Weight426.28 g/mol
Exact Mass425.99
IUPAC NameN-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(O)c(NC(=S)NC(=O)c2ccc(C)c(I)c2)c1
InChIInChI=1S/C16H15IN2O2S/c1-9-3-6-14(20)13(7-9)18-16(22)19-15(21)11-5-4-10(2)12(17)8-11/h3-8,20H,1-2H3,(H2,18,19,21,22)
InChIKeyUFUHRNCCERZDRR-UHFFFAOYSA-N
XLogP3.74
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 135773271
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 7325857
3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642902
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylbenzamide
CID 885104
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 54777401
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172592
N-[(5-tert-butyl-2-hydroxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1346607
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111
3-amino-N-(2-hydroxy-5-methylphenyl)-4-methylbenzamide
CID 29262487
N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4949588
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-3-methylbenzamide
CID 7325861

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide (CID 5121233) is N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide is Cc1ccc(O)c(NC(=S)NC(=O)c2ccc(C)c(I)c2)c1.
What is the InChIKey of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide?
The InChIKey is UFUHRNCCERZDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O2S/c1-9-3-6-14(20)13(7-9)18-16(22)19-15(21)11-5-4-10(2)12(17)8-11/h3-8,20H,1-2H3,(H2,18,19,21,22).
What are the key properties of N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide?
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide has a molecular weight of 426.28 g/mol, XLogP of 3.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 5121233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).