N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide

C24H32N2O2S — CID 17130350

IUPACN-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C24H32N2O2S/c1-2-3-4-5-9-14-23(27)26-24(29)25-21-15-17-22(18-16-21)28-19-10-13-20-11-7-6-8-12-20/h6-8,11-12,15-18H,2-5,9-10,13-14,19H2,1H3,(H2,25,26,27,29)
InChIKeyZXYQSUGFNIPTPW-UHFFFAOYSA-N
MW412.60 g/mol
LogP5.87
Rot. Bonds12

About N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide

N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide (PubChem CID 17130350) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide.

Molecular Properties

Compound NameN-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
PubChem CID17130350
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC NameN-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C24H32N2O2S/c1-2-3-4-5-9-14-23(27)26-24(29)25-21-15-17-22(18-16-21)28-19-10-13-20-11-7-6-8-12-20/h6-8,11-12,15-18H,2-5,9-10,13-14,19H2,1H3,(H2,25,26,27,29)
InChIKeyZXYQSUGFNIPTPW-UHFFFAOYSA-N
XLogP5.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 55.87
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'}

Analyze N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]hexanamide
CID 17340586
N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide
CID 54791972
3-phenyl-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]propanamide
CID 17067068
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-phenylpropanamide
CID 4958273
2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17130333
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067112
3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide
CID 17179432
3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide
CID 17097817
N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide?
The IUPAC name of N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide (CID 17130350) is N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide.
What is the SMILES notation for N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide?
The canonical SMILES for N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide is CCCCCCCC(=O)NC(=S)Nc1ccc(OCCCc2ccccc2)cc1.
What is the InChIKey of N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide?
The InChIKey is ZXYQSUGFNIPTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-2-3-4-5-9-14-23(27)26-24(29)25-21-15-17-22(18-16-21)28-19-10-13-20-11-7-6-8-12-20/h6-8,11-12,15-18H,2-5,9-10,13-14,19H2,1H3,(H2,25,26,27,29).
What are the key properties of N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide?
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide has a molecular weight of 412.60 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide is sourced from PubChem (CID 17130350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).