3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide

C22H25BrClN3O3S — CID 4959970

IUPAC3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C22H25BrClN3O3S/c1-2-3-4-5-12-30-19-11-8-16(14-18(19)23)21(29)25-22(31)27-26-20(28)13-15-6-9-17(24)10-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,26,28)(H2,25,27,29,31)
InChIKeyOPURDFKCDHUMJC-UHFFFAOYSA-N
MW526.88 g/mol
LogP4.94
Rot. Bonds9

About 3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide

3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide (PubChem CID 4959970) has the molecular formula C22H25BrClN3O3S and a molecular weight of 526.88 g/mol. Its IUPAC name is 3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
PubChem CID4959970
Molecular FormulaC22H25BrClN3O3S
Molecular Weight526.88 g/mol
Exact Mass525.05
IUPAC Name3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C22H25BrClN3O3S/c1-2-3-4-5-12-30-19-11-8-16(14-18(19)23)21(29)25-22(31)27-26-20(28)13-15-6-9-17(24)10-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,26,28)(H2,25,27,29,31)
InChIKeyOPURDFKCDHUMJC-UHFFFAOYSA-N
XLogP4.94
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.88
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357122
3-bromo-4-butoxy-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4956187
3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869
3-bromo-4-hexoxy-N'-(2-phenylacetyl)benzohydrazide
CID 4959610
3-bromo-N'-[2-(4-chlorophenoxy)acetyl]-4-hexoxybenzohydrazide
CID 4959603
3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4959891
3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide
CID 4959943
5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 17343798
3-bromo-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4959893
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-4-hexoxybenzamide
CID 4934626
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951077

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide (CID 4959970) is 3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)Cc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide?
The InChIKey is OPURDFKCDHUMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClN3O3S/c1-2-3-4-5-12-30-19-11-8-16(14-18(19)23)21(29)25-22(31)27-26-20(28)13-15-6-9-17(24)10-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,26,28)(H2,25,27,29,31).
What are the key properties of 3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide?
3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide has a molecular weight of 526.88 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 4959970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).