N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide

C15H11ClIN3O3S — CID 17115404

IUPACN-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1ccc(I)cc1
InChIInChI=1S/C15H11ClIN3O3S/c1-8-6-13(20(22)23)11(16)7-12(8)18-15(24)19-14(21)9-2-4-10(17)5-3-9/h2-7H,1H3,(H2,18,19,21,24)
InChIKeyWEWZKGRRABUWDE-UHFFFAOYSA-N
MW475.70 g/mol
LogP4.29
Rot. Bonds3

About N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide

N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide (PubChem CID 17115404) has the molecular formula C15H11ClIN3O3S and a molecular weight of 475.70 g/mol. Its IUPAC name is N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide
PubChem CID17115404
Molecular FormulaC15H11ClIN3O3S
Molecular Weight475.70 g/mol
Exact Mass474.93
IUPAC NameN-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1ccc(I)cc1
InChIInChI=1S/C15H11ClIN3O3S/c1-8-6-13(20(22)23)11(16)7-12(8)18-15(24)19-14(21)9-2-4-10(17)5-3-9/h2-7H,1H3,(H2,18,19,21,24)
InChIKeyWEWZKGRRABUWDE-UHFFFAOYSA-N
XLogP4.29
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.70
LogP ≤ 54.29
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

N-(5-chloro-2-methyl-4-nitrophenyl)-4-iodobenzamide
CID 104668259
2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide
CID 17115403
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 22775384
N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 141486904
3-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylbenzamide
CID 17102161
N-(5-chloro-2-methyl-4-nitrophenyl)-4-phenylbenzamide
CID 2910019
N-(5-chloro-2-methyl-4-nitrophenyl)-4-ethylbenzamide
CID 17102186
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17104856
4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 1334183
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17104828
N-(5-chloro-2-methyl-4-nitrophenyl)-2,4-dimethylbenzamide
CID 3683466
N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2940908

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide?
The IUPAC name of N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide (CID 17115404) is N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide.
What is the SMILES notation for N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide?
The canonical SMILES for N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide is Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1ccc(I)cc1.
What is the InChIKey of N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide?
The InChIKey is WEWZKGRRABUWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClIN3O3S/c1-8-6-13(20(22)23)11(16)7-12(8)18-15(24)19-14(21)9-2-4-10(17)5-3-9/h2-7H,1H3,(H2,18,19,21,24).
What are the key properties of N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide?
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide has a molecular weight of 475.70 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide is sourced from PubChem (CID 17115404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).