N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide

C21H24IN3O3S — CID 4923851

IUPACN-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)cc1
InChIInChI=1S/C21H24IN3O3S/c1-4-13(2)15-7-9-17(10-8-15)28-12-19(26)24-25-21(29)23-20(27)16-6-5-14(3)18(22)11-16/h5-11,13H,4,12H2,1-3H3,(H,24,26)(H2,23,25,27,29)
InChIKeyLYULDRZKDRWBKP-UHFFFAOYSA-N
MW525.41 g/mol
LogP3.83
Rot. Bonds6

About N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide

N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide (PubChem CID 4923851) has the molecular formula C21H24IN3O3S and a molecular weight of 525.41 g/mol. Its IUPAC name is N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
PubChem CID4923851
Molecular FormulaC21H24IN3O3S
Molecular Weight525.41 g/mol
Exact Mass525.06
IUPAC NameN-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)cc1
InChIInChI=1S/C21H24IN3O3S/c1-4-13(2)15-7-9-17(10-8-15)28-12-19(26)24-25-21(29)23-20(27)16-6-5-14(3)18(22)11-16/h5-11,13H,4,12H2,1-3H3,(H,24,26)(H2,23,25,27,29)
InChIKeyLYULDRZKDRWBKP-UHFFFAOYSA-N
XLogP3.83
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.41
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466889
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466886
4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4505373
2-(4-butan-2-ylphenoxy)-N-(4-iodo-2,5-dimethylphenyl)acetamide
CID 22780659
3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17133916
N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4923804
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 4949126
methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 43886949
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
N'-[2-(4-butan-2-ylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 2965039
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937627
4-butan-2-yloxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17141755

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide (CID 4923851) is N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide is CCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)cc1.
What is the InChIKey of N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide?
The InChIKey is LYULDRZKDRWBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IN3O3S/c1-4-13(2)15-7-9-17(10-8-15)28-12-19(26)24-25-21(29)23-20(27)16-6-5-14(3)18(22)11-16/h5-11,13H,4,12H2,1-3H3,(H,24,26)(H2,23,25,27,29).
What are the key properties of N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide?
N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide has a molecular weight of 525.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 4923851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).