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

C18H19IN2O2S — CID 22782999

IUPAC4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)cc1
InChIInChI=1S/C18H19IN2O2S/c1-4-23-14-7-5-13(6-8-14)17(22)21-18(24)20-16-10-11(2)15(19)9-12(16)3/h5-10H,4H2,1-3H3,(H2,20,21,22,24)
InChIKeyVJTNDFKBVSKPPN-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.43
Rot. Bonds4

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

4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide (PubChem CID 22782999) has the molecular formula C18H19IN2O2S and a molecular weight of 454.33 g/mol. Its IUPAC name is 4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide
PubChem CID22782999
Molecular FormulaC18H19IN2O2S
Molecular Weight454.33 g/mol
Exact Mass454.02
IUPAC Name4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)cc1
InChIInChI=1S/C18H19IN2O2S/c1-4-23-14-7-5-13(6-8-14)17(22)21-18(24)20-16-10-11(2)15(19)9-12(16)3/h5-10H,4H2,1-3H3,(H2,20,21,22,24)
InChIKeyVJTNDFKBVSKPPN-UHFFFAOYSA-N
XLogP4.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 1327269
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide
CID 23096364
N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4941693
N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 58910568
2-[(4-ethoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5198901
4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760852
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28701519
4-ethoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 1350175
3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507405
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17104856
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 23096587

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide (CID 22782999) is 4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)cc1.
What is the InChIKey of 4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide?
The InChIKey is VJTNDFKBVSKPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O2S/c1-4-23-14-7-5-13(6-8-14)17(22)21-18(24)20-16-10-11(2)15(19)9-12(16)3/h5-10H,4H2,1-3H3,(H2,20,21,22,24).
What are the key properties of 4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide?
4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide has a molecular weight of 454.33 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 22782999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).