N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide

C21H24BrN3O3S — CID 4922470

IUPACN-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)c1
InChIInChI=1S/C21H24BrN3O3S/c1-13-6-5-7-14(10-13)19(27)23-20(29)25-24-18(26)12-28-17-9-8-15(11-16(17)22)21(2,3)4/h5-11H,12H2,1-4H3,(H,24,26)(H2,23,25,27,29)
InChIKeyNKPXBIJEUCANBD-UHFFFAOYSA-N
MW478.41 g/mol
LogP3.77
Rot. Bonds4

About N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide

N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide (PubChem CID 4922470) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
PubChem CID4922470
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC NameN-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)c1
InChIInChI=1S/C21H24BrN3O3S/c1-13-6-5-7-14(10-13)19(27)23-20(29)25-24-18(26)12-28-17-9-8-15(11-16(17)22)21(2,3)4/h5-11H,12H2,1-4H3,(H,24,26)(H2,23,25,27,29)
InChIKeyNKPXBIJEUCANBD-UHFFFAOYSA-N
XLogP3.77
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 53.77
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

N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17150251
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982157
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 17350309
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 3363686
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 4922520
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4922523
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(2,4-dimethylphenoxy)acetohydrazide
CID 4922319
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 4922414
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 17074115
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-methylbenzohydrazide
CID 5245314
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343147
2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17339000

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide?
The IUPAC name of N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide (CID 4922470) is N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide?
The canonical SMILES for N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide is Cc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)c1.
What is the InChIKey of N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide?
The InChIKey is NKPXBIJEUCANBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-13-6-5-7-14(10-13)19(27)23-20(29)25-24-18(26)12-28-17-9-8-15(11-16(17)22)21(2,3)4/h5-11H,12H2,1-4H3,(H,24,26)(H2,23,25,27,29).
What are the key properties of N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide?
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide has a molecular weight of 478.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide is sourced from PubChem (CID 4922470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).