5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide

C23H28BrN3O4S — CID 17351158

IUPAC5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C
InChIInChI=1S/C23H28BrN3O4S/c1-14(2)10-11-30-19-9-8-17(24)12-18(19)22(29)25-23(32)27-26-20(28)13-31-21-15(3)6-5-7-16(21)4/h5-9,12,14H,10-11,13H2,1-4H3,(H,26,28)(H2,25,27,29,32)
InChIKeyCBTDIIVLZNWZFC-UHFFFAOYSA-N
MW522.47 g/mol
LogP4.21
Rot. Bonds8

About 5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide

5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 17351158) has the molecular formula C23H28BrN3O4S and a molecular weight of 522.47 g/mol. Its IUPAC name is 5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID17351158
Molecular FormulaC23H28BrN3O4S
Molecular Weight522.47 g/mol
Exact Mass521.10
IUPAC Name5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C
InChIInChI=1S/C23H28BrN3O4S/c1-14(2)10-11-30-19-9-8-17(24)12-18(19)22(29)25-23(32)27-26-20(28)13-31-21-15(3)6-5-7-16(21)4/h5-9,12,14H,10-11,13H2,1-4H3,(H,26,28)(H2,25,27,29,32)
InChIKeyCBTDIIVLZNWZFC-UHFFFAOYSA-N
XLogP4.21
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 54.21
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

5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351164
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351221
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051377
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357747
5-bromo-N-[(3-ethoxypropanoylamino)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17358076
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944814
5-bromo-2-(3-methylbutoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17351198
5-bromo-N'-[2-(2,6-dimethylphenoxy)acetyl]-2-(2-methoxyethoxy)benzohydrazide
CID 17357343
5-bromo-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357717
5-bromo-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-2-(3-methylbutoxy)benzohydrazide
CID 17350895
5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
CID 17351056
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046872

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 17351158) is 5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide is Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)c1cc(Br)ccc1OCCC(C)C.
What is the InChIKey of 5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is CBTDIIVLZNWZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4S/c1-14(2)10-11-30-19-9-8-17(24)12-18(19)22(29)25-23(32)27-26-20(28)13-31-21-15(3)6-5-7-16(21)4/h5-9,12,14H,10-11,13H2,1-4H3,(H,26,28)(H2,25,27,29,32).
What are the key properties of 5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 522.47 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17351158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).