3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide

C25H25ClN2O2S — CID 17179432

IUPAC3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide
SMILESO=C(CCc1ccccc1Cl)NC(=S)Nc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C25H25ClN2O2S/c26-23-11-5-4-10-20(23)12-17-24(29)28-25(31)27-21-13-15-22(16-14-21)30-18-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,13-16H,6,9,12,17-18H2,(H2,27,28,29,31)
InChIKeyDLRGSAMCXCAWNJ-UHFFFAOYSA-N
MW453.01 g/mol
LogP5.80
Rot. Bonds9

About 3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide

3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide (PubChem CID 17179432) has the molecular formula C25H25ClN2O2S and a molecular weight of 453.01 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide
PubChem CID17179432
Molecular FormulaC25H25ClN2O2S
Molecular Weight453.01 g/mol
Exact Mass452.13
IUPAC Name3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide
SMILESO=C(CCc1ccccc1Cl)NC(=S)Nc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C25H25ClN2O2S/c26-23-11-5-4-10-20(23)12-17-24(29)28-25(31)27-21-13-15-22(16-14-21)30-18-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,13-16H,6,9,12,17-18H2,(H2,27,28,29,31)
InChIKeyDLRGSAMCXCAWNJ-UHFFFAOYSA-N
XLogP5.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.01
LogP ≤ 55.80
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

3-phenyl-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]propanamide
CID 17067068
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-phenylpropanamide
CID 4958273
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
CID 17130350
3-(2-chlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17205269
N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 17188117
N-(4-butoxyphenyl)-3-(2-chlorophenyl)propanamide
CID 17179033
methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067112
3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide
CID 17179421
3-(2-chlorophenyl)-N-(4-propoxyphenyl)propanamide
CID 17179035
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate
CID 17179261

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide (CID 17179432) is 3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide is O=C(CCc1ccccc1Cl)NC(=S)Nc1ccc(OCCCc2ccccc2)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide?
The InChIKey is DLRGSAMCXCAWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2S/c26-23-11-5-4-10-20(23)12-17-24(29)28-25(31)27-21-13-15-22(16-14-21)30-18-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,13-16H,6,9,12,17-18H2,(H2,27,28,29,31).
What are the key properties of 3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide?
3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide has a molecular weight of 453.01 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 17179432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).