2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide

C21H30ClN3O2S — CID 54789372

IUPAC2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide
SMILESCCCCCCC(=O)NC(=S)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C21H30ClN3O2S/c1-2-3-4-8-11-19(26)25-21(28)24-16-12-13-18(22)17(14-16)20(27)23-15-9-6-5-7-10-15/h12-15H,2-11H2,1H3,(H,23,27)(H2,24,25,26,28)
InChIKeyQGZOFXQBCGUOIM-UHFFFAOYSA-N
MW424.01 g/mol
LogP5.19
Rot. Bonds8

About 2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide

2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide (PubChem CID 54789372) has the molecular formula C21H30ClN3O2S and a molecular weight of 424.01 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide
PubChem CID54789372
Molecular FormulaC21H30ClN3O2S
Molecular Weight424.01 g/mol
Exact Mass423.17
IUPAC Name2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide
SMILESCCCCCCC(=O)NC(=S)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1
InChIInChI=1S/C21H30ClN3O2S/c1-2-3-4-8-11-19(26)25-21(28)24-16-12-13-18(22)17(14-16)20(27)23-15-9-6-5-7-10-15/h12-15H,2-11H2,1H3,(H,23,27)(H2,24,25,26,28)
InChIKeyQGZOFXQBCGUOIM-UHFFFAOYSA-N
XLogP5.19
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.01
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-cyclohexyl-5-(hexanoylamino)benzamide
CID 17188521
2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 17188686
2-chloro-N-cyclohexyl-5-[[2-[3-(hexanoylamino)anilino]acetyl]amino]benzamide
CID 54841197
2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
CID 17188698
2-chloro-N-cyclohexyl-5-[4-(methylamino)butanoylamino]benzamide
CID 119743114
2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 17188749
2-chloro-N-cyclopentyl-5-(propanoylamino)benzamide
CID 50875940
N-(cyclohexylcarbamothioyl)octanamide
CID 4958923
2-chloro-N-cyclohexyl-5-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
CID 54820691
2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 17188800
3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17188768
2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17188787

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide?
The IUPAC name of 2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide (CID 54789372) is 2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide.
What is the SMILES notation for 2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide?
The canonical SMILES for 2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide is CCCCCCC(=O)NC(=S)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide?
The InChIKey is QGZOFXQBCGUOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2S/c1-2-3-4-8-11-19(26)25-21(28)24-16-12-13-18(22)17(14-16)20(27)23-15-9-6-5-7-10-15/h12-15H,2-11H2,1H3,(H,23,27)(H2,24,25,26,28).
What are the key properties of 2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide?
2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide has a molecular weight of 424.01 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 54789372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).