N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide

C20H21Br2N3O5S — CID 17353934

IUPACN-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1
InChIInChI=1S/C20H21Br2N3O5S/c1-12-9-14(21)10-16(22)18(12)30-11-17(26)24-25-20(31)23-19(27)13-3-5-15(6-4-13)29-8-7-28-2/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,26)(H2,23,25,27,31)
InChIKeyJMLSFPHHDWKOLG-UHFFFAOYSA-N
MW575.28 g/mol
LogP3.26
Rot. Bonds8

About N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide

N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 17353934) has the molecular formula C20H21Br2N3O5S and a molecular weight of 575.28 g/mol. Its IUPAC name is N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
PubChem CID17353934
Molecular FormulaC20H21Br2N3O5S
Molecular Weight575.28 g/mol
Exact Mass572.96
IUPAC NameN-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1
InChIInChI=1S/C20H21Br2N3O5S/c1-12-9-14(21)10-16(22)18(12)30-11-17(26)24-25-20(31)23-19(27)13-3-5-15(6-4-13)29-8-7-28-2/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,26)(H2,23,25,27,31)
InChIKeyJMLSFPHHDWKOLG-UHFFFAOYSA-N
XLogP3.26
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.28
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952364
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353931
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17140059
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4509663
2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3381490
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353957
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4936011
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935986
2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4937167
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-hexoxybenzohydrazide
CID 4930820
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4509981
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide (CID 17353934) is N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1.
What is the InChIKey of N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The InChIKey is JMLSFPHHDWKOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2N3O5S/c1-12-9-14(21)10-16(22)18(12)30-11-17(26)24-25-20(31)23-19(27)13-3-5-15(6-4-13)29-8-7-28-2/h3-6,9-10H,7-8,11H2,1-2H3,(H,24,26)(H2,23,25,27,31).
What are the key properties of N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 575.28 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17353934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).