3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide

C23H28N2O2S — CID 17093667

IUPAC3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1ccccc1OCc1ccccc1
InChIInChI=1S/C23H28N2O2S/c26-22(16-15-18-9-3-1-4-10-18)25-23(28)24-20-13-7-8-14-21(20)27-17-19-11-5-2-6-12-19/h2,5-8,11-14,18H,1,3-4,9-10,15-17H2,(H2,24,25,26,28)
InChIKeyABCVPDVRDQHHOM-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.44
Rot. Bonds7

About 3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide

3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide (PubChem CID 17093667) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide
PubChem CID17093667
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1ccccc1OCc1ccccc1
InChIInChI=1S/C23H28N2O2S/c26-22(16-15-18-9-3-1-4-10-18)25-23(28)24-20-13-7-8-14-21(20)27-17-19-11-5-2-6-12-19/h2,5-8,11-14,18H,1,3-4,9-10,15-17H2,(H2,24,25,26,28)
InChIKeyABCVPDVRDQHHOM-UHFFFAOYSA-N
XLogP5.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.44
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-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide
CID 17123697
3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 4934258
3-cyclohexyl-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]propanamide
CID 4934778
3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 4934499
3-cyclohexyl-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 4934492
3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide
CID 54781777
2-(2-methoxyethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093705
3-cyclohexyl-N-(cyclohexylcarbamothioyl)propanamide
CID 4934359
3-cyclohexyl-N-[(4-prop-2-enoxyphenyl)carbamothioyl]propanamide
CID 4952642
N-[(2-phenylmethoxyphenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177765
N-[(2-phenylmethoxyphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 87923225

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide (CID 17093667) is 3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide is O=C(CCC1CCCCC1)NC(=S)Nc1ccccc1OCc1ccccc1.
What is the InChIKey of 3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide?
The InChIKey is ABCVPDVRDQHHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c26-22(16-15-18-9-3-1-4-10-18)25-23(28)24-20-13-7-8-14-21(20)27-17-19-11-5-2-6-12-19/h2,5-8,11-14,18H,1,3-4,9-10,15-17H2,(H2,24,25,26,28).
What are the key properties of 3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide?
3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide has a molecular weight of 396.56 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide is sourced from PubChem (CID 17093667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).