3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide

C24H30N2O3S — CID 17123697

IUPAC3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C24H30N2O3S/c27-23(15-14-19-8-3-1-4-9-19)26-24(30)25-20-10-7-13-22(18-20)29-17-16-28-21-11-5-2-6-12-21/h2,5-7,10-13,18-19H,1,3-4,8-9,14-17H2,(H2,25,26,27,30)
InChIKeyXWUDEXRCWAGQED-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.32
Rot. Bonds9

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

3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide (PubChem CID 17123697) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide
PubChem CID17123697
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C24H30N2O3S/c27-23(15-14-19-8-3-1-4-9-19)26-24(30)25-20-10-7-13-22(18-20)29-17-16-28-21-11-5-2-6-12-21/h2,5-7,10-13,18-19H,1,3-4,8-9,14-17H2,(H2,25,26,27,30)
InChIKeyXWUDEXRCWAGQED-UHFFFAOYSA-N
XLogP5.32
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 4934258
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 17137888
3-cyclohexyl-N-[(4-prop-2-enoxyphenyl)carbamothioyl]propanamide
CID 4952642
3-cyclohexyl-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]propanamide
CID 4940830
2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide
CID 54786717
3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 26165007
3-cyclohexyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]propanamide
CID 17233725
3-cyclohexyl-N-[(2-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17093667
N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188395
N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 17086173
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]hexanamide
CID 17137889
2-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142302

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide (CID 17123697) is 3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide is O=C(CCC1CCCCC1)NC(=S)Nc1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of 3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide?
The InChIKey is XWUDEXRCWAGQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c27-23(15-14-19-8-3-1-4-9-19)26-24(30)25-20-10-7-13-22(18-20)29-17-16-28-21-11-5-2-6-12-21/h2,5-7,10-13,18-19H,1,3-4,8-9,14-17H2,(H2,25,26,27,30).
What are the key properties of 3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide?
3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide has a molecular weight of 426.58 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 17123697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).