2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide

C23H28N2O3S — CID 17086853

IUPAC2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1cccc(NC(=S)NC(=O)c2ccccc2OCCCCCC)c1
InChIInChI=1S/C23H28N2O3S/c1-3-5-6-9-16-28-21-14-8-7-13-20(21)22(26)25-23(29)24-18-11-10-12-19(17-18)27-15-4-2/h4,7-8,10-14,17H,2-3,5-6,9,15-16H2,1H3,(H2,24,25,26,29)
InChIKeyQGNLACVABGFTQY-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.34
Rot. Bonds11

About 2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide

2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide (PubChem CID 17086853) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
PubChem CID17086853
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1cccc(NC(=S)NC(=O)c2ccccc2OCCCCCC)c1
InChIInChI=1S/C23H28N2O3S/c1-3-5-6-9-16-28-21-14-8-7-13-20(21)22(26)25-23(29)24-18-11-10-12-19(17-18)27-15-4-2/h4,7-8,10-14,17H,2-3,5-6,9,15-16H2,1H3,(H2,24,25,26,29)
InChIKeyQGNLACVABGFTQY-UHFFFAOYSA-N
XLogP5.34
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide
CID 17098395
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26161905
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086820
N-(3-prop-2-enoxyphenyl)-2-propoxybenzamide
CID 17086740
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
5-bromo-2-(2-methoxyethoxy)-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086887
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260
2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 4942432
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
CID 4941315
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide (CID 17086853) is 2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide is C=CCOc1cccc(NC(=S)NC(=O)c2ccccc2OCCCCCC)c1.
What is the InChIKey of 2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The InChIKey is QGNLACVABGFTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-3-5-6-9-16-28-21-14-8-7-13-20(21)22(26)25-23(29)24-18-11-10-12-19(17-18)27-15-4-2/h4,7-8,10-14,17H,2-3,5-6,9,15-16H2,1H3,(H2,24,25,26,29).
What are the key properties of 2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide?
2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide has a molecular weight of 412.56 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17086853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).