3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide

C17H17IN2OS — CID 5121386

IUPAC3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide
SMILESCc1ccc(C(=O)NC(=S)NC(C)c2ccccc2)cc1I
InChIInChI=1S/C17H17IN2OS/c1-11-8-9-14(10-15(11)18)16(21)20-17(22)19-12(2)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H2,19,20,21,22)
InChIKeyFYJGNHHRNHIUAY-UHFFFAOYSA-N
MW424.31 g/mol
LogP3.97
Rot. Bonds3

About 3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide

3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide (PubChem CID 5121386) has the molecular formula C17H17IN2OS and a molecular weight of 424.31 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide
PubChem CID5121386
Molecular FormulaC17H17IN2OS
Molecular Weight424.31 g/mol
Exact Mass424.01
IUPAC Name3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide
SMILESCc1ccc(C(=O)NC(=S)NC(C)c2ccccc2)cc1I
InChIInChI=1S/C17H17IN2OS/c1-11-8-9-14(10-15(11)18)16(21)20-17(22)19-12(2)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H2,19,20,21,22)
InChIKeyFYJGNHHRNHIUAY-UHFFFAOYSA-N
XLogP3.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide?
The IUPAC name of 3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide (CID 5121386) is 3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide.
What is the SMILES notation for 3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide?
The canonical SMILES for 3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide is Cc1ccc(C(=O)NC(=S)NC(C)c2ccccc2)cc1I.
What is the InChIKey of 3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide?
The InChIKey is FYJGNHHRNHIUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2OS/c1-11-8-9-14(10-15(11)18)16(21)20-17(22)19-12(2)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H2,19,20,21,22).
What are the key properties of 3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide?
3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide has a molecular weight of 424.31 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-(1-phenylethylcarbamothioyl)benzamide is sourced from PubChem (CID 5121386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).