N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide

C20H20Br2N4O4S — CID 4505741

IUPACN-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C20H20Br2N4O4S/c1-2-3-17(27)23-14-7-4-12(5-8-14)19(29)25-26-20(31)24-18(28)11-30-16-9-6-13(21)10-15(16)22/h4-10H,2-3,11H2,1H3,(H,23,27)(H,25,29)(H2,24,26,28,31)
InChIKeyGCTNSPOFPRFYSC-UHFFFAOYSA-N
MW572.28 g/mol
LogP3.66
Rot. Bonds7

About N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide

N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide (PubChem CID 4505741) has the molecular formula C20H20Br2N4O4S and a molecular weight of 572.28 g/mol. Its IUPAC name is N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
PubChem CID4505741
Molecular FormulaC20H20Br2N4O4S
Molecular Weight572.28 g/mol
Exact Mass569.96
IUPAC NameN-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C20H20Br2N4O4S/c1-2-3-17(27)23-14-7-4-12(5-8-14)19(29)25-26-20(31)24-18(28)11-30-16-9-6-13(21)10-15(16)22/h4-10H,2-3,11H2,1H3,(H,23,27)(H,25,29)(H2,24,26,28,31)
InChIKeyGCTNSPOFPRFYSC-UHFFFAOYSA-N
XLogP3.66
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.28
LogP ≤ 53.66
H-Bond Donors ≤ 54
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-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide
CID 3341936
N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4506431
2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 4505740
2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 4505447
5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351193
N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide
CID 17189704
4-[[2-(2,4-dibromophenoxy)acetyl]amino]-N-propylbenzamide
CID 17218745
N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3255654
N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3293927
N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4504416
3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17339861
2-(2,4-dibromophenoxy)-N-[(4-fluorophenyl)carbamothioyl]acetamide
CID 3310435

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide?
The IUPAC name of N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide (CID 4505741) is N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1.
What is the InChIKey of N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide?
The InChIKey is GCTNSPOFPRFYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2N4O4S/c1-2-3-17(27)23-14-7-4-12(5-8-14)19(29)25-26-20(31)24-18(28)11-30-16-9-6-13(21)10-15(16)22/h4-10H,2-3,11H2,1H3,(H,23,27)(H,25,29)(H2,24,26,28,31).
What are the key properties of N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide?
N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide has a molecular weight of 572.28 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(2,4-dibromophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide is sourced from PubChem (CID 4505741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).