N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide

C26H35N3O3S — CID 26161905

IUPACN-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)CCCCC)c1
InChIInChI=1S/C26H35N3O3S/c1-3-5-7-11-18-32-23-16-10-9-15-22(23)25(31)29-26(33)28-21-14-12-13-20(19-21)27-24(30)17-8-6-4-2/h9-10,12-16,19H,3-8,11,17-18H2,1-2H3,(H,27,30)(H2,28,29,31,33)
InChIKeyUEDZUXPPGZIBHF-UHFFFAOYSA-N
MW469.65 g/mol
LogP6.29
Rot. Bonds13

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

N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide (PubChem CID 26161905) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide
PubChem CID26161905
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC NameN-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)CCCCC)c1
InChIInChI=1S/C26H35N3O3S/c1-3-5-7-11-18-32-23-16-10-9-15-22(23)25(31)29-26(33)28-21-14-12-13-20(19-21)27-24(30)17-8-6-4-2/h9-10,12-16,19H,3-8,11,17-18H2,1-2H3,(H,27,30)(H2,28,29,31,33)
InChIKeyUEDZUXPPGZIBHF-UHFFFAOYSA-N
XLogP6.29
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.29
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-(2-methylpropoxy)benzamide
CID 26161907
N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide
CID 17098395
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086853
2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 4942432
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260
2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
CID 4941315
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26159801
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 26159806

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide (CID 26161905) is N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)CCCCC)c1.
What is the InChIKey of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide?
The InChIKey is UEDZUXPPGZIBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-3-5-7-11-18-32-23-16-10-9-15-22(23)25(31)29-26(33)28-21-14-12-13-20(19-21)27-24(30)17-8-6-4-2/h9-10,12-16,19H,3-8,11,17-18H2,1-2H3,(H,27,30)(H2,28,29,31,33).
What are the key properties of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide?
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide has a molecular weight of 469.65 g/mol, XLogP of 6.29, 13 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-hexoxybenzamide is sourced from PubChem (CID 26161905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).