3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide

C20H23IN2O3S — CID 54777175

IUPAC3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide
SMILESCCCOc1ccc(CNC(=S)NC(=O)c2ccc(C)c(I)c2)cc1OC
InChIInChI=1S/C20H23IN2O3S/c1-4-9-26-17-8-6-14(10-18(17)25-3)12-22-20(27)23-19(24)15-7-5-13(2)16(21)11-15/h5-8,10-11H,4,9,12H2,1-3H3,(H2,22,23,24,27)
InChIKeyUAWKJTMRJCKAIZ-UHFFFAOYSA-N
MW498.39 g/mol
LogP4.20
Rot. Bonds7

About 3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide

3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide (PubChem CID 54777175) has the molecular formula C20H23IN2O3S and a molecular weight of 498.39 g/mol. Its IUPAC name is 3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide
PubChem CID54777175
Molecular FormulaC20H23IN2O3S
Molecular Weight498.39 g/mol
Exact Mass498.05
IUPAC Name3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide
SMILESCCCOc1ccc(CNC(=S)NC(=O)c2ccc(C)c(I)c2)cc1OC
InChIInChI=1S/C20H23IN2O3S/c1-4-9-26-17-8-6-14(10-18(17)25-3)12-22-20(27)23-19(24)15-7-5-13(2)16(21)11-15/h5-8,10-11H,4,9,12H2,1-3H3,(H2,22,23,24,27)
InChIKeyUAWKJTMRJCKAIZ-UHFFFAOYSA-N
XLogP4.20
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
CID 54777257
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide
CID 54777242
N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide
CID 4633496
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791036
4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776796
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-propoxybenzamide
CID 54777018
methyl 4-[(3-methoxy-4-propoxyphenyl)methylcarbamoyl]benzoate
CID 46409549
3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776880
2-cyclopentyl-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]acetamide
CID 54786678
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-2-naphthalen-1-ylacetamide
CID 54777169
N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide
CID 46762566
3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230563

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide (CID 54777175) is 3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide is CCCOc1ccc(CNC(=S)NC(=O)c2ccc(C)c(I)c2)cc1OC.
What is the InChIKey of 3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide?
The InChIKey is UAWKJTMRJCKAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN2O3S/c1-4-9-26-17-8-6-14(10-18(17)25-3)12-22-20(27)23-19(24)15-7-5-13(2)16(21)11-15/h5-8,10-11H,4,9,12H2,1-3H3,(H2,22,23,24,27).
What are the key properties of 3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide?
3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide has a molecular weight of 498.39 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 54777175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).