N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide

C18H17BrIN3O3S — CID 3466889

IUPACN-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCc1cc(OCC(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)ccc1Br
InChIInChI=1S/C18H17BrIN3O3S/c1-10-3-4-12(8-15(10)20)17(25)21-18(27)23-22-16(24)9-26-13-5-6-14(19)11(2)7-13/h3-8H,9H2,1-2H3,(H,22,24)(H2,21,23,25,27)
InChIKeyVBVFLZTZLQDBKF-UHFFFAOYSA-N
MW562.23 g/mol
LogP3.39
Rot. Bonds4

About N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide

N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide (PubChem CID 3466889) has the molecular formula C18H17BrIN3O3S and a molecular weight of 562.23 g/mol. Its IUPAC name is N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
PubChem CID3466889
Molecular FormulaC18H17BrIN3O3S
Molecular Weight562.23 g/mol
Exact Mass560.92
IUPAC NameN-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCc1cc(OCC(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)ccc1Br
InChIInChI=1S/C18H17BrIN3O3S/c1-10-3-4-12(8-15(10)20)17(25)21-18(27)23-22-16(24)9-26-13-5-6-14(19)11(2)7-13/h3-8H,9H2,1-2H3,(H,22,24)(H2,21,23,25,27)
InChIKeyVBVFLZTZLQDBKF-UHFFFAOYSA-N
XLogP3.39
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.23
LogP ≤ 53.39
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-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466886
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922762
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4936011
N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4923851
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950518
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484475
3-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-methylbenzamide
CID 4506273
3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352455
2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4512010
N-[4-[[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 3352101

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide (CID 3466889) is N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide is Cc1cc(OCC(=O)NNC(=S)NC(=O)c2ccc(C)c(I)c2)ccc1Br.
What is the InChIKey of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide?
The InChIKey is VBVFLZTZLQDBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrIN3O3S/c1-10-3-4-12(8-15(10)20)17(25)21-18(27)23-22-16(24)9-26-13-5-6-14(19)11(2)7-13/h3-8H,9H2,1-2H3,(H,22,24)(H2,21,23,25,27).
What are the key properties of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide?
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide has a molecular weight of 562.23 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 3466889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).