3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide

C22H27ClN2O2S — CID 17179421

IUPAC3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide
SMILESCCCCCCOc1cccc(NC(=S)NC(=O)CCc2ccccc2Cl)c1
InChIInChI=1S/C22H27ClN2O2S/c1-2-3-4-7-15-27-19-11-8-10-18(16-19)24-22(28)25-21(26)14-13-17-9-5-6-12-20(17)23/h5-6,8-12,16H,2-4,7,13-15H2,1H3,(H2,24,25,26,28)
InChIKeySYAVYGGUMJTKPI-UHFFFAOYSA-N
MW418.99 g/mol
LogP5.74
Rot. Bonds10

About 3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide

3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide (PubChem CID 17179421) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide
PubChem CID17179421
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC Name3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide
SMILESCCCCCCOc1cccc(NC(=S)NC(=O)CCc2ccccc2Cl)c1
InChIInChI=1S/C22H27ClN2O2S/c1-2-3-4-7-15-27-19-11-8-10-18(16-19)24-22(28)25-21(26)14-13-17-9-5-6-12-20(17)23/h5-6,8-12,16H,2-4,7,13-15H2,1H3,(H2,24,25,26,28)
InChIKeySYAVYGGUMJTKPI-UHFFFAOYSA-N
XLogP5.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.99
LogP ≤ 55.74
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

N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342
N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
3-(2-chlorophenyl)-N-[3-(2-methoxyethoxy)phenyl]propanamide
CID 17179095
N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 17197318
(E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide
CID 17094909
N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 17189419
N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179278
N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17095167
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]hexanamide
CID 17097423
1-(3-hexoxyphenyl)-3-phenylthiourea
CID 17094723
3-(2-chlorophenyl)-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]propanamide
CID 17179432
N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 17094873

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide (CID 17179421) is 3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide is CCCCCCOc1cccc(NC(=S)NC(=O)CCc2ccccc2Cl)c1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide?
The InChIKey is SYAVYGGUMJTKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-2-3-4-7-15-27-19-11-8-10-18(16-19)24-22(28)25-21(26)14-13-17-9-5-6-12-20(17)23/h5-6,8-12,16H,2-4,7,13-15H2,1H3,(H2,24,25,26,28).
What are the key properties of 3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide?
3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide has a molecular weight of 418.99 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide is sourced from PubChem (CID 17179421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).