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

C24H30BrN3O4S — CID 17150251

IUPACN-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)c1
InChIInChI=1S/C24H30BrN3O4S/c1-6-15(2)32-18-9-7-8-16(12-18)22(30)26-23(33)28-27-21(29)14-31-20-11-10-17(13-19(20)25)24(3,4)5/h7-13,15H,6,14H2,1-5H3,(H,27,29)(H2,26,28,30,33)
InChIKeyLZIFUFVKXCXVPX-UHFFFAOYSA-N
MW536.49 g/mol
LogP4.64
Rot. Bonds7

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

N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide (PubChem CID 17150251) has the molecular formula C24H30BrN3O4S and a molecular weight of 536.49 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide
PubChem CID17150251
Molecular FormulaC24H30BrN3O4S
Molecular Weight536.49 g/mol
Exact Mass535.11
IUPAC NameN-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)c1
InChIInChI=1S/C24H30BrN3O4S/c1-6-15(2)32-18-9-7-8-16(12-18)22(30)26-23(33)28-27-21(29)14-31-20-11-10-17(13-19(20)25)24(3,4)5/h7-13,15H,6,14H2,1-5H3,(H,27,29)(H2,26,28,30,33)
InChIKeyLZIFUFVKXCXVPX-UHFFFAOYSA-N
XLogP4.64
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 54.64
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-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982157
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 4922470
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-butan-2-yloxybenzohydrazide
CID 17141442
3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17150185
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142873
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17150222
3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17150253
3-butan-2-yloxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 17150207
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(2-ethoxyethoxy)benzohydrazide
CID 17139777
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 4922520
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955443
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4922523

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide?
The IUPAC name of N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide (CID 17150251) is N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide?
The canonical SMILES for N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide is CCC(C)Oc1cccc(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-butan-2-yloxybenzamide?
The InChIKey is LZIFUFVKXCXVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O4S/c1-6-15(2)32-18-9-7-8-16(12-18)22(30)26-23(33)28-27-21(29)14-31-20-11-10-17(13-19(20)25)24(3,4)5/h7-13,15H,6,14H2,1-5H3,(H,27,29)(H2,26,28,30,33).
What are the key properties of N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide?
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide has a molecular weight of 536.49 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide is sourced from PubChem (CID 17150251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).