N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide

C20H21Br2N3O3S — CID 3341936

IUPACN-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C20H21Br2N3O3S/c1-20(2,3)13-6-4-12(5-7-13)18(27)24-25-19(29)23-17(26)11-28-16-9-8-14(21)10-15(16)22/h4-10H,11H2,1-3H3,(H,24,27)(H2,23,25,26,29)
InChIKeyHSSBXKOMFUOVAW-UHFFFAOYSA-N
MW543.28 g/mol
LogP4.22
Rot. Bonds4

About N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide

N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide (PubChem CID 3341936) has the molecular formula C20H21Br2N3O3S and a molecular weight of 543.28 g/mol. Its IUPAC name is N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide.

Molecular Properties

Compound NameN-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide
PubChem CID3341936
Molecular FormulaC20H21Br2N3O3S
Molecular Weight543.28 g/mol
Exact Mass540.97
IUPAC NameN-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C20H21Br2N3O3S/c1-20(2,3)13-6-4-12(5-7-13)18(27)24-25-19(29)23-17(26)11-28-16-9-8-14(21)10-15(16)22/h4-10H,11H2,1-3H3,(H,24,27)(H2,23,25,26,29)
InChIKeyHSSBXKOMFUOVAW-UHFFFAOYSA-N
XLogP4.22
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.28
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 4505447
2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 4505740
N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4505741
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 4922414
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide
CID 4927735
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 1047378
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343209
1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea
CID 26286565
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 3329644
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 4922520
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466886

Frequently Asked Questions

What is the IUPAC name of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide?
The IUPAC name of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide (CID 3341936) is N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide.
What is the SMILES notation for N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide?
The canonical SMILES for N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide is CC(C)(C)c1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1.
What is the InChIKey of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide?
The InChIKey is HSSBXKOMFUOVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2N3O3S/c1-20(2,3)13-6-4-12(5-7-13)18(27)24-25-19(29)23-17(26)11-28-16-9-8-14(21)10-15(16)22/h4-10H,11H2,1-3H3,(H,24,27)(H2,23,25,26,29).
What are the key properties of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide?
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide has a molecular weight of 543.28 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide is sourced from PubChem (CID 3341936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).