4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide

C24H32N2O4S — CID 17170023

IUPAC4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(OCCOC)c2)cc1
InChIInChI=1S/C24H32N2O4S/c1-3-4-5-6-7-15-29-21-13-11-19(12-14-21)23(27)26-24(31)25-20-9-8-10-22(18-20)30-17-16-28-2/h8-14,18H,3-7,15-17H2,1-2H3,(H2,25,26,27,31)
InChIKeyITQSXQZIIIMXPY-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.19
Rot. Bonds13

About 4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide

4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17170023) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17170023
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(OCCOC)c2)cc1
InChIInChI=1S/C24H32N2O4S/c1-3-4-5-6-7-15-29-21-13-11-19(12-14-21)23(27)26-24(31)25-20-9-8-10-22(18-20)30-17-16-28-2/h8-14,18H,3-7,15-17H2,1-2H3,(H2,25,26,27,31)
InChIKeyITQSXQZIIIMXPY-UHFFFAOYSA-N
XLogP5.19
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
CID 17138207
4-heptoxy-N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17122621
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17097408
N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 17094873
4-hexoxy-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4934158
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
N-[(3-heptoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177790
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635
3-bromo-4-hexoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170033
4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide (CID 17170023) is 4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide is CCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(OCCOC)c2)cc1.
What is the InChIKey of 4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is ITQSXQZIIIMXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-3-4-5-6-7-15-29-21-13-11-19(12-14-21)23(27)26-24(31)25-20-9-8-10-22(18-20)30-17-16-28-2/h8-14,18H,3-7,15-17H2,1-2H3,(H2,25,26,27,31).
What are the key properties of 4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 444.60 g/mol, XLogP of 5.19, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17170023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).