N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide

C21H23BrClN3O4S — CID 4944814

IUPACN-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C21H23BrClN3O4S/c1-13(2)9-10-29-17-6-4-3-5-15(17)20(28)24-21(31)26-25-19(27)12-30-18-8-7-14(22)11-16(18)23/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,27)(H2,24,26,28,31)
InChIKeyPVRAXSWFVQCQJO-UHFFFAOYSA-N
MW528.86 g/mol
LogP4.24
Rot. Bonds8

About N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide

N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 4944814) has the molecular formula C21H23BrClN3O4S and a molecular weight of 528.86 g/mol. Its IUPAC name is N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID4944814
Molecular FormulaC21H23BrClN3O4S
Molecular Weight528.86 g/mol
Exact Mass527.03
IUPAC NameN-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C21H23BrClN3O4S/c1-13(2)9-10-29-17-6-4-3-5-15(17)20(28)24-21(31)26-25-19(27)12-30-18-8-7-14(22)11-16(18)23/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,27)(H2,24,26,28,31)
InChIKeyPVRAXSWFVQCQJO-UHFFFAOYSA-N
XLogP4.24
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.86
LogP ≤ 54.24
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-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
5-bromo-N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357721
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351221
5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351158
5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343841
5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351164
5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352377
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949414
2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4944753
5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17358076
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293723
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-propan-2-yloxybenzohydrazide
CID 17045697

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 4944814) is N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide is CC(C)CCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is PVRAXSWFVQCQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O4S/c1-13(2)9-10-29-17-6-4-3-5-15(17)20(28)24-21(31)26-25-19(27)12-30-18-8-7-14(22)11-16(18)23/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,27)(H2,24,26,28,31).
What are the key properties of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 528.86 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4944814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).