4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide

C22H28N2O3S — CID 17230544

IUPAC4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H28N2O3S/c1-3-4-5-6-15-27-20-13-9-18(10-14-20)21(25)24-22(28)23-16-17-7-11-19(26-2)12-8-17/h7-14H,3-6,15-16H2,1-2H3,(H2,23,24,25,28)
InChIKeyMLVUXQSOIOJUQC-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.46
Rot. Bonds10

About 4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide

4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide (PubChem CID 17230544) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
PubChem CID17230544
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H28N2O3S/c1-3-4-5-6-15-27-20-13-9-18(10-14-20)21(25)24-22(28)23-16-17-7-11-19(26-2)12-8-17/h7-14H,3-6,15-16H2,1-2H3,(H2,23,24,25,28)
InChIKeyMLVUXQSOIOJUQC-UHFFFAOYSA-N
XLogP4.46
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
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-(benzylcarbamothioyl)-4-heptoxybenzamide
CID 4950896
4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911250
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
CID 54777257
N-(ethylcarbamothioyl)-4-hexoxybenzamide
CID 4934176
N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide
CID 46762058
3-bromo-4-butoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230563
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
N-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide
CID 4950958
N-(furan-2-ylmethylcarbamothioyl)-4-hexoxybenzamide
CID 4934073

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide?
The IUPAC name of 4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide (CID 17230544) is 4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide.
What is the SMILES notation for 4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide?
The canonical SMILES for 4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)NCc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide?
The InChIKey is MLVUXQSOIOJUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-3-4-5-6-15-27-20-13-9-18(10-14-20)21(25)24-22(28)23-16-17-7-11-19(26-2)12-8-17/h7-14H,3-6,15-16H2,1-2H3,(H2,23,24,25,28).
What are the key properties of 4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide?
4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide has a molecular weight of 400.54 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide is sourced from PubChem (CID 17230544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).