N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide

C24H33N3O2S — CID 54787659

IUPACN-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCCCCCC(=O)Nc1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H33N3O2S/c1-2-3-4-8-21(28)25-19-6-5-7-20(12-19)26-23(30)27-22(29)24-13-16-9-17(14-24)11-18(10-16)15-24/h5-7,12,16-18H,2-4,8-11,13-15H2,1H3,(H,25,28)(H2,26,27,29,30)
InChIKeyRMEGLWFKSITVHE-UHFFFAOYSA-N
MW427.61 g/mol
LogP5.23
Rot. Bonds7

About N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide

N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787659) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide
PubChem CID54787659
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC NameN-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESCCCCCC(=O)Nc1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H33N3O2S/c1-2-3-4-8-21(28)25-19-6-5-7-20(12-19)26-23(30)27-22(29)24-13-16-9-17(14-24)11-18(10-16)15-24/h5-7,12,16-18H,2-4,8-11,13-15H2,1H3,(H,25,28)(H2,26,27,29,30)
InChIKeyRMEGLWFKSITVHE-UHFFFAOYSA-N
XLogP5.23
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 55.23
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

N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787737
N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787822
N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide
CID 26161849
N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9397326
N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787579
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 17204726
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]hexanamide
CID 26161868
N-[[3-[(3-chlorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787686
N-(3-hexoxyphenyl)adamantane-1-carboxamide
CID 54787334
N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide
CID 36825652
N-[4-(butanoylamino)phenyl]adamantane-1-carboxamide
CID 54787349

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide (CID 54787659) is N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide is CCCCCC(=O)Nc1cccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide?
The InChIKey is RMEGLWFKSITVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-2-3-4-8-21(28)25-19-6-5-7-20(12-19)26-23(30)27-22(29)24-13-16-9-17(14-24)11-18(10-16)15-24/h5-7,12,16-18H,2-4,8-11,13-15H2,1H3,(H,25,28)(H2,26,27,29,30).
What are the key properties of N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide?
N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide has a molecular weight of 427.61 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(hexanoylamino)phenyl]carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).