N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide

C16H15IN2O2S — CID 1344733

IUPACN-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide
SMILESCCc1ccc(O)c(NC(=S)NC(=O)c2ccccc2I)c1
InChIInChI=1S/C16H15IN2O2S/c1-2-10-7-8-14(20)13(9-10)18-16(22)19-15(21)11-5-3-4-6-12(11)17/h3-9,20H,2H2,1H3,(H2,18,19,21,22)
InChIKeyCFEUKMRBXHEIEO-UHFFFAOYSA-N
MW426.28 g/mol
LogP3.69
Rot. Bonds3

About N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide

N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide (PubChem CID 1344733) has the molecular formula C16H15IN2O2S and a molecular weight of 426.28 g/mol. Its IUPAC name is N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide
PubChem CID1344733
Molecular FormulaC16H15IN2O2S
Molecular Weight426.28 g/mol
Exact Mass425.99
IUPAC NameN-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide
SMILESCCc1ccc(O)c(NC(=S)NC(=O)c2ccccc2I)c1
InChIInChI=1S/C16H15IN2O2S/c1-2-10-7-8-14(20)13(9-10)18-16(22)19-15(21)11-5-3-4-6-12(11)17/h3-9,20H,2H2,1H3,(H2,18,19,21,22)
InChIKeyCFEUKMRBXHEIEO-UHFFFAOYSA-N
XLogP3.69
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 53.69
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-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 23855649
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]acetamide
CID 17099993
3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide
CID 2205920
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide
CID 884883
methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate
CID 1048295
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 21212588
3,5-dibromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17113663
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylbenzamide
CID 885104
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099861
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-iodobenzamide
CID 78794976
2-ethoxy-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]benzamide
CID 4926717
N-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1344927

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide (CID 1344733) is N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide is CCc1ccc(O)c(NC(=S)NC(=O)c2ccccc2I)c1.
What is the InChIKey of N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide?
The InChIKey is CFEUKMRBXHEIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O2S/c1-2-10-7-8-14(20)13(9-10)18-16(22)19-15(21)11-5-3-4-6-12(11)17/h3-9,20H,2H2,1H3,(H2,18,19,21,22).
What are the key properties of N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide?
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide has a molecular weight of 426.28 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 1344733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).