3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide

C22H26N2O2S — CID 4934258

IUPAC3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H26N2O2S/c25-21(16-11-17-7-3-1-4-8-17)24-22(27)23-18-12-14-20(15-13-18)26-19-9-5-2-6-10-19/h2,5-6,9-10,12-15,17H,1,3-4,7-8,11,16H2,(H2,23,24,25,27)
InChIKeyPYVLCCOZPVQCHF-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.65
Rot. Bonds6

About 3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide

3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide (PubChem CID 4934258) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
PubChem CID4934258
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H26N2O2S/c25-21(16-11-17-7-3-1-4-8-17)24-22(27)23-18-12-14-20(15-13-18)26-19-9-5-2-6-10-19/h2,5-6,9-10,12-15,17H,1,3-4,7-8,11,16H2,(H2,23,24,25,27)
InChIKeyPYVLCCOZPVQCHF-UHFFFAOYSA-N
XLogP5.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide
CID 17233725
3-cyclohexyl-N-[(4-prop-2-enoxyphenyl)carbamothioyl]propanamide
CID 4952642
3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide
CID 17123697
3-cyclohexyl-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]propanamide
CID 4940830
N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 17188061
3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide
CID 4958065
2-cyclohexyl-N-(4-phenoxyphenyl)acetamide
CID 806029
3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168099
4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide
CID 17235258
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 17137888
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]hexanamide
CID 17137889
3-cyclopentyl-N-[4-(3-methylphenoxy)phenyl]propanamide
CID 2446291

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide (CID 4934258) is 3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide is O=C(CCC1CCCCC1)NC(=S)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide?
The InChIKey is PYVLCCOZPVQCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c25-21(16-11-17-7-3-1-4-8-17)24-22(27)23-18-12-14-20(15-13-18)26-19-9-5-2-6-10-19/h2,5-6,9-10,12-15,17H,1,3-4,7-8,11,16H2,(H2,23,24,25,27).
What are the key properties of 3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide?
3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide has a molecular weight of 382.53 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide is sourced from PubChem (CID 4934258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).