N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide

C20H21Br2N3O4S — CID 4952364

IUPACN-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C20H21Br2N3O4S/c1-11(2)29-15-6-4-13(5-7-15)19(27)23-20(30)25-24-17(26)10-28-18-12(3)8-14(21)9-16(18)22/h4-9,11H,10H2,1-3H3,(H,24,26)(H2,23,25,27,30)
InChIKeyWGPRMNBWZMZGDR-UHFFFAOYSA-N
MW559.28 g/mol
LogP4.02
Rot. Bonds6

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

N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 4952364) has the molecular formula C20H21Br2N3O4S and a molecular weight of 559.28 g/mol. Its IUPAC name is N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID4952364
Molecular FormulaC20H21Br2N3O4S
Molecular Weight559.28 g/mol
Exact Mass556.96
IUPAC NameN-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C20H21Br2N3O4S/c1-11(2)29-15-6-4-13(5-7-15)19(27)23-20(30)25-24-17(26)10-28-18-12(3)8-14(21)9-16(18)22/h4-9,11H,10H2,1-3H3,(H,24,26)(H2,23,25,27,30)
InChIKeyWGPRMNBWZMZGDR-UHFFFAOYSA-N
XLogP4.02
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.28
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2-methoxyethoxy)benzamide
CID 17353934
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-propan-2-yloxybenzohydrazide
CID 17142573
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952322
2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3381490
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
N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17340176
2-(4-chlorophenoxy)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]propanehydrazide
CID 4944212
ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3501549
2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4937167
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4509981
ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502844

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide (CID 4952364) is N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide is Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=S)NC(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is WGPRMNBWZMZGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2N3O4S/c1-11(2)29-15-6-4-13(5-7-15)19(27)23-20(30)25-24-17(26)10-28-18-12(3)8-14(21)9-16(18)22/h4-9,11H,10H2,1-3H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 559.28 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 4952364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).