2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide

C23H30N2O2S — CID 17094055

IUPAC2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(C)C
InChIInChI=1S/C23H30N2O2S/c1-4-5-6-11-16-27-21-15-10-8-13-19(21)22(26)25-23(28)24-20-14-9-7-12-18(20)17(2)3/h7-10,12-15,17H,4-6,11,16H2,1-3H3,(H2,24,25,26,28)
InChIKeyAZZNWVOGYRTAAS-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.90
Rot. Bonds9

About 2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide

2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide (PubChem CID 17094055) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
PubChem CID17094055
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(C)C
InChIInChI=1S/C23H30N2O2S/c1-4-5-6-11-16-27-21-15-10-8-13-19(21)22(26)25-23(28)24-20-14-9-7-12-18(20)17(2)3/h7-10,12-15,17H,4-6,11,16H2,1-3H3,(H2,24,25,26,28)
InChIKeyAZZNWVOGYRTAAS-UHFFFAOYSA-N
XLogP5.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.90
H-Bond Donors ≤ 52
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-(2-ethoxyethoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17123104
N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942609
4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094051
2-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4942752
N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide
CID 4941528
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942705
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(2-butoxyphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123102
2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131066
N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944555
N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide
CID 17098395

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide (CID 17094055) is 2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(C)C.
What is the InChIKey of 2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
The InChIKey is AZZNWVOGYRTAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-4-5-6-11-16-27-21-15-10-8-13-19(21)22(26)25-23(28)24-20-14-9-7-12-18(20)17(2)3/h7-10,12-15,17H,4-6,11,16H2,1-3H3,(H2,24,25,26,28).
What are the key properties of 2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide has a molecular weight of 398.57 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17094055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).