N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

C24H31N3O3S — CID 26161907

IUPACN-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCCCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2OCC(C)C)c1
InChIInChI=1S/C24H31N3O3S/c1-4-5-6-14-22(28)25-18-10-9-11-19(15-18)26-24(31)27-23(29)20-12-7-8-13-21(20)30-16-17(2)3/h7-13,15,17H,4-6,14,16H2,1-3H3,(H,25,28)(H2,26,27,29,31)
InChIKeyNWELLQWZSWLGMU-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.37
Rot. Bonds10

About N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 26161907) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID26161907
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCCCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2OCC(C)C)c1
InChIInChI=1S/C24H31N3O3S/c1-4-5-6-14-22(28)25-18-10-9-11-19(15-18)26-24(31)27-23(29)20-12-7-8-13-21(20)30-16-17(2)3/h7-13,15,17H,4-6,14,16H2,1-3H3,(H,25,28)(H2,26,27,29,31)
InChIKeyNWELLQWZSWLGMU-UHFFFAOYSA-N
XLogP5.37
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26161905
N-[3-(butanoylamino)phenyl]-2-(2-methylpropoxy)benzamide
CID 17187605
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123705
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide
CID 54789073
2-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-(butylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17143030
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17079945
2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197726
N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide
CID 17098395
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
CID 4941315

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 26161907) is N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is CCCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2OCC(C)C)c1.
What is the InChIKey of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is NWELLQWZSWLGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-4-5-6-14-22(28)25-18-10-9-11-19(15-18)26-24(31)27-23(29)20-12-7-8-13-21(20)30-16-17(2)3/h7-13,15,17H,4-6,14,16H2,1-3H3,(H,25,28)(H2,26,27,29,31).
What are the key properties of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 441.60 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 26161907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).