2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide

C24H28ClN3O3S — CID 17188749

IUPAC2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C24H28ClN3O3S/c1-2-14-31-21-11-7-6-10-18(21)22(29)28-24(32)27-17-12-13-20(25)19(15-17)23(30)26-16-8-4-3-5-9-16/h6-7,10-13,15-16H,2-5,8-9,14H2,1H3,(H,26,30)(H2,27,28,29,32)
InChIKeyKUWGDXYJCGVADD-UHFFFAOYSA-N
MW474.03 g/mol
LogP5.32
Rot. Bonds7

About 2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide

2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide (PubChem CID 17188749) has the molecular formula C24H28ClN3O3S and a molecular weight of 474.03 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide
PubChem CID17188749
Molecular FormulaC24H28ClN3O3S
Molecular Weight474.03 g/mol
Exact Mass473.15
IUPAC Name2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C24H28ClN3O3S/c1-2-14-31-21-11-7-6-10-18(21)22(29)28-24(32)27-17-12-13-20(25)19(15-17)23(30)26-16-8-4-3-5-9-16/h6-7,10-13,15-16H,2-5,8-9,14H2,1H3,(H,26,30)(H2,27,28,29,32)
InChIKeyKUWGDXYJCGVADD-UHFFFAOYSA-N
XLogP5.32
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.03
LogP ≤ 55.32
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
N-cyclohexyl-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948735
N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28587927
N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28587947
5-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352057
2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide
CID 54789372
2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17188787
5-[[2-(2-butoxyanilino)acetyl]amino]-2-chloro-N-cyclohexylbenzamide
CID 54828074
3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17188702
2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 17188686
2-chloro-N-cyclohexyl-5-[(3-propoxybenzoyl)amino]benzamide
CID 17188531
N-(cyclohexylcarbamothioyl)-2-(2-ethoxyethoxy)benzamide
CID 17123003

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of 2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide (CID 17188749) is 2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for 2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for 2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide is CCCOc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is KUWGDXYJCGVADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3S/c1-2-14-31-21-11-7-6-10-18(21)22(29)28-24(32)27-17-12-13-20(25)19(15-17)23(30)26-16-8-4-3-5-9-16/h6-7,10-13,15-16H,2-5,8-9,14H2,1H3,(H,26,30)(H2,27,28,29,32).
What are the key properties of 2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide?
2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 474.03 g/mol, XLogP of 5.32, 7 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-propoxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 17188749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).