2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide

C23H26ClN3O3S — CID 17188698

IUPAC2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1
InChIInChI=1S/C23H26ClN3O3S/c1-30-18-10-7-15(8-11-18)13-21(28)27-23(31)26-17-9-12-20(24)19(14-17)22(29)25-16-5-3-2-4-6-16/h7-12,14,16H,2-6,13H2,1H3,(H,25,29)(H2,26,27,28,31)
InChIKeyGQJQZWAGGIIQNB-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.47
Rot. Bonds6

About 2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide

2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide (PubChem CID 17188698) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
PubChem CID17188698
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1
InChIInChI=1S/C23H26ClN3O3S/c1-30-18-10-7-15(8-11-18)13-21(28)27-23(31)26-17-9-12-20(24)19(14-17)22(29)25-16-5-3-2-4-6-16/h7-12,14,16H,2-6,13H2,1H3,(H,25,29)(H2,26,27,28,31)
InChIKeyGQJQZWAGGIIQNB-UHFFFAOYSA-N
XLogP4.47
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.47
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

2-chloro-N-cyclohexyl-5-[[2-(4-methoxyanilino)-2-oxoethyl]amino]benzamide
CID 54833298
2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 17188686
2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide
CID 54789372
2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17188787
3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17188702
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 17188800
2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 17188749
2-chloro-N-cyclopentyl-5-(propanoylamino)benzamide
CID 50875940
2-chloro-5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylbenzamide
CID 17188384
2-chloro-N-cyclopropyl-4-[[2-(4-methoxyphenoxy)acetyl]amino]benzamide
CID 55805524
2-chloro-N-cyclohexyl-5-[[2-(4-phenylphenoxy)acetyl]amino]benzamide
CID 17188486

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide?
The IUPAC name of 2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide (CID 17188698) is 2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide.
What is the SMILES notation for 2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide?
The canonical SMILES for 2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide is COc1ccc(CC(=O)NC(=S)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1.
What is the InChIKey of 2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide?
The InChIKey is GQJQZWAGGIIQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-30-18-10-7-15(8-11-18)13-21(28)27-23(31)26-17-9-12-20(24)19(14-17)22(29)25-16-5-3-2-4-6-16/h7-12,14,16H,2-6,13H2,1H3,(H,25,29)(H2,26,27,28,31).
What are the key properties of 2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide?
2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide has a molecular weight of 460.00 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17188698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).