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

C15H11I2N3O3S — CID 121459639

IUPAC3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide
SMILESCc1cc(I)cc(C(=O)NC(=S)Nc2ccc(I)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H11I2N3O3S/c1-8-4-9(6-11(17)5-8)14(21)19-15(24)18-12-3-2-10(16)7-13(12)20(22)23/h2-7H,1H3,(H2,18,19,21,24)
InChIKeyCTIFUJLVMFOYBW-UHFFFAOYSA-N
MW567.15 g/mol
LogP4.24
Rot. Bonds3

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

3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide (PubChem CID 121459639) has the molecular formula C15H11I2N3O3S and a molecular weight of 567.15 g/mol. Its IUPAC name is 3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide
PubChem CID121459639
Molecular FormulaC15H11I2N3O3S
Molecular Weight567.15 g/mol
Exact Mass566.86
IUPAC Name3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide
SMILESCc1cc(I)cc(C(=O)NC(=S)Nc2ccc(I)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H11I2N3O3S/c1-8-4-9(6-11(17)5-8)14(21)19-15(24)18-12-3-2-10(16)7-13(12)20(22)23/h2-7H,1H3,(H2,18,19,21,24)
InChIKeyCTIFUJLVMFOYBW-UHFFFAOYSA-N
XLogP4.24
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.15
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2893548
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide
CID 17115404
N-(4-iodo-2-nitrophenyl)benzamide
CID 177460424
N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2940908
3,5-dimethoxy-N-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;N-[(2-hydroxy-5-phenylphenyl)carbamothioyl]-3,5-dimethoxybenzamide;N-[[2-hydroxy-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dimethoxybenzamide;3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide;3-iodo-5-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 158867754
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide
CID 17115403
4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 4016108
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17104856
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3836367
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide?
The IUPAC name of 3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide (CID 121459639) is 3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide.
What is the SMILES notation for 3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide?
The canonical SMILES for 3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide is Cc1cc(I)cc(C(=O)NC(=S)Nc2ccc(I)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide?
The InChIKey is CTIFUJLVMFOYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11I2N3O3S/c1-8-4-9(6-11(17)5-8)14(21)19-15(24)18-12-3-2-10(16)7-13(12)20(22)23/h2-7H,1H3,(H2,18,19,21,24).
What are the key properties of 3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide?
3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide has a molecular weight of 567.15 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(4-iodo-2-nitrophenyl)carbamothioyl]-5-methylbenzamide is sourced from PubChem (CID 121459639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).