N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide

C17H16IN3O3S — CID 17104856

IUPACN-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)cc1I
InChIInChI=1S/C17H16IN3O3S/c1-9-4-5-12(8-15(9)21(23)24)16(22)20-17(25)19-14-7-10(2)13(18)6-11(14)3/h4-8H,1-3H3,(H2,19,20,22,25)
InChIKeyMJOKNQJFGHBPFD-UHFFFAOYSA-N
MW469.30 g/mol
LogP4.25
Rot. Bonds3

About N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide

N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide (PubChem CID 17104856) has the molecular formula C17H16IN3O3S and a molecular weight of 469.30 g/mol. Its IUPAC name is N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
PubChem CID17104856
Molecular FormulaC17H16IN3O3S
Molecular Weight469.30 g/mol
Exact Mass469.00
IUPAC NameN-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)cc1I
InChIInChI=1S/C17H16IN3O3S/c1-9-4-5-12(8-15(9)21(23)24)16(22)20-17(25)19-14-7-10(2)13(18)6-11(14)3/h4-8H,1-3H3,(H2,19,20,22,25)
InChIKeyMJOKNQJFGHBPFD-UHFFFAOYSA-N
XLogP4.25
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 54.25
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)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 22775384
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3836367
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337984
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide
CID 17115404
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 22782999
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2940908
4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823026

Frequently Asked Questions

What is the IUPAC name of N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide (CID 17104856) is N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide is Cc1cc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C)cc1I.
What is the InChIKey of N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The InChIKey is MJOKNQJFGHBPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O3S/c1-9-4-5-12(8-15(9)21(23)24)16(22)20-17(25)19-14-7-10(2)13(18)6-11(14)3/h4-8H,1-3H3,(H2,19,20,22,25).
What are the key properties of N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide has a molecular weight of 469.30 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 17104856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).