N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide

C16H15IN2OS — CID 1048226

IUPACN-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccccc2I)cc1C
InChIInChI=1S/C16H15IN2OS/c1-10-7-8-12(9-11(10)2)18-16(21)19-15(20)13-5-3-4-6-14(13)17/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyRXFSRJSQVDKVCM-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.03
Rot. Bonds2

About N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide

N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide (PubChem CID 1048226) has the molecular formula C16H15IN2OS and a molecular weight of 410.28 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
PubChem CID1048226
Molecular FormulaC16H15IN2OS
Molecular Weight410.28 g/mol
Exact Mass409.99
IUPAC NameN-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccccc2I)cc1C
InChIInChI=1S/C16H15IN2OS/c1-10-7-8-12(9-11(10)2)18-16(21)19-15(20)13-5-3-4-6-14(13)17/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyRXFSRJSQVDKVCM-UHFFFAOYSA-N
XLogP4.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.03
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'}

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Related Compounds

N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377
N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide
CID 17189904
N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 882008
N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 4944581
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-iodobenzamide
CID 2980635
N-[(3-carbamoylphenyl)carbamothioyl]-2-iodobenzamide
CID 26160896
N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide
CID 3395761
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide
CID 17232445
methyl 2-[(2-iodobenzoyl)carbamothioylamino]benzoate
CID 1048295
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-iodobenzamide
CID 4072884
N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17197075
2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5177255

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide (CID 1048226) is N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide is Cc1ccc(NC(=S)NC(=O)c2ccccc2I)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide?
The InChIKey is RXFSRJSQVDKVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2OS/c1-10-7-8-12(9-11(10)2)18-16(21)19-15(20)13-5-3-4-6-14(13)17/h3-9H,1-2H3,(H2,18,19,20,21).
What are the key properties of N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide?
N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide has a molecular weight of 410.28 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 1048226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).