3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide

C22H23BrClN3O3S — CID 17188702

IUPAC3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1Br
InChIInChI=1S/C22H23BrClN3O3S/c1-30-19-10-7-13(11-17(19)23)20(28)27-22(31)26-15-8-9-18(24)16(12-15)21(29)25-14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,25,29)(H2,26,27,28,31)
InChIKeyHKAZVKXMHAHMOS-UHFFFAOYSA-N
MW524.87 g/mol
LogP5.30
Rot. Bonds5

About 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide

3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 17188702) has the molecular formula C22H23BrClN3O3S and a molecular weight of 524.87 g/mol. Its IUPAC name is 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
PubChem CID17188702
Molecular FormulaC22H23BrClN3O3S
Molecular Weight524.87 g/mol
Exact Mass523.03
IUPAC Name3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1Br
InChIInChI=1S/C22H23BrClN3O3S/c1-30-19-10-7-13(11-17(19)23)20(28)27-22(31)26-15-8-9-18(24)16(12-15)21(29)25-14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,25,29)(H2,26,27,28,31)
InChIKeyHKAZVKXMHAHMOS-UHFFFAOYSA-N
XLogP5.30
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17188768
2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 17188800
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17188787
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
CID 17188698
2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 17188749
3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352265
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide
CID 4502168
5-acetamido-N-cycloheptyl-2-methoxybenzamide
CID 110764502
3-chloro-N-cyclohexyl-4-methoxybenzamide
CID 56923251

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide (CID 17188702) is 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is HKAZVKXMHAHMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN3O3S/c1-30-19-10-7-13(11-17(19)23)20(28)27-22(31)26-15-8-9-18(24)16(12-15)21(29)25-14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,25,29)(H2,26,27,28,31).
What are the key properties of 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide?
3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 524.87 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 17188702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).