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

C24H27BrClN3O3S — CID 17188768

IUPAC3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1Br
InChIInChI=1S/C24H27BrClN3O3S/c1-2-12-32-21-11-8-15(13-19(21)25)22(30)29-24(33)28-17-9-10-20(26)18(14-17)23(31)27-16-6-4-3-5-7-16/h8-11,13-14,16H,2-7,12H2,1H3,(H,27,31)(H2,28,29,30,33)
InChIKeyZAKSAYHIZRGNFM-UHFFFAOYSA-N
MW552.92 g/mol
LogP6.08
Rot. Bonds7

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

3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 17188768) has the molecular formula C24H27BrClN3O3S and a molecular weight of 552.92 g/mol. Its IUPAC name is 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID17188768
Molecular FormulaC24H27BrClN3O3S
Molecular Weight552.92 g/mol
Exact Mass551.06
IUPAC Name3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1Br
InChIInChI=1S/C24H27BrClN3O3S/c1-2-12-32-21-11-8-15(13-19(21)25)22(30)29-24(33)28-17-9-10-20(26)18(14-17)23(31)27-16-6-4-3-5-7-16/h8-11,13-14,16H,2-7,12H2,1H3,(H,27,31)(H2,28,29,30,33)
InChIKeyZAKSAYHIZRGNFM-UHFFFAOYSA-N
XLogP6.08
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.92
LogP ≤ 56.08
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-methoxybenzamide
CID 17188702
2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 17188749
3-bromo-N-cyclohexyl-4-propoxybenzamide
CID 17342733
2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17188787
2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 17188800
2-chloro-N-cyclohexyl-5-[(3-propoxybenzoyl)amino]benzamide
CID 17188531
2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide
CID 54789372
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17205360
3-bromo-N-[(3-fluorophenyl)carbamothioyl]-4-propoxybenzamide
CID 54788674
3-bromo-N-(cyclopentylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17339762
3-bromo-N-cyclopentyl-4-(2-methoxyethoxy)benzamide
CID 15943284
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide (CID 17188768) is 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(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-propoxybenzamide?
The InChIKey is ZAKSAYHIZRGNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrClN3O3S/c1-2-12-32-21-11-8-15(13-19(21)25)22(30)29-24(33)28-17-9-10-20(26)18(14-17)23(31)27-16-6-4-3-5-7-16/h8-11,13-14,16H,2-7,12H2,1H3,(H,27,31)(H2,28,29,30,33).
What are the key properties of 3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide?
3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 552.92 g/mol, XLogP of 6.08, 7 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-propoxybenzamide is sourced from PubChem (CID 17188768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).