2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide

C16H13Cl2IN2OS — CID 23097760

IUPAC2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)c(C)cc1I
InChIInChI=1S/C16H13Cl2IN2OS/c1-8-6-14(9(2)5-13(8)19)20-16(23)21-15(22)11-7-10(17)3-4-12(11)18/h3-7H,1-2H3,(H2,20,21,22,23)
InChIKeyWHQYMIXFNNRODG-UHFFFAOYSA-N
MW479.17 g/mol
LogP5.34
Rot. Bonds2

About 2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide

2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide (PubChem CID 23097760) has the molecular formula C16H13Cl2IN2OS and a molecular weight of 479.17 g/mol. Its IUPAC name is 2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide
PubChem CID23097760
Molecular FormulaC16H13Cl2IN2OS
Molecular Weight479.17 g/mol
Exact Mass477.92
IUPAC Name2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)c(C)cc1I
InChIInChI=1S/C16H13Cl2IN2OS/c1-8-6-14(9(2)5-13(8)19)20-16(23)21-15(22)11-7-10(17)3-4-12(11)18/h3-7H,1-2H3,(H2,20,21,22,23)
InChIKeyWHQYMIXFNNRODG-UHFFFAOYSA-N
XLogP5.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.17
LogP ≤ 55.34
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 2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

2,5-dichloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 4593422
(E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 17115431
2-chloro-N-[(2,4-dichlorophenyl)carbamothioyl]-5-iodobenzamide
CID 2202064
5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3494401
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 17317013
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 23096587
2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide
CID 17115403
4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 22782999
N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1335803
4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 1334183
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17104856
3-chloro-N-(4-iodo-2,5-dimethylphenyl)-4-methylbenzamide
CID 19630910

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide (CID 23097760) is 2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide is Cc1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)c(C)cc1I.
What is the InChIKey of 2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide?
The InChIKey is WHQYMIXFNNRODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2IN2OS/c1-8-6-14(9(2)5-13(8)19)20-16(23)21-15(22)11-7-10(17)3-4-12(11)18/h3-7H,1-2H3,(H2,20,21,22,23).
What are the key properties of 2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide?
2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide has a molecular weight of 479.17 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 23097760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).