3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

C24H37N3OS — CID 4069593

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccc(CN(CCCN2CCOCC2)C(=S)NCCC2=CCCCC2)cc1
InChIInChI=1S/C24H37N3OS/c1-21-8-10-23(11-9-21)20-27(15-5-14-26-16-18-28-19-17-26)24(29)25-13-12-22-6-3-2-4-7-22/h6,8-11H,2-5,7,12-20H2,1H3,(H,25,29)
InChIKeyMPACSGDIYIILOK-UHFFFAOYSA-N
MW415.65 g/mol
LogP4.28
Rot. Bonds9

About 3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4069593) has the molecular formula C24H37N3OS and a molecular weight of 415.65 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4069593
Molecular FormulaC24H37N3OS
Molecular Weight415.65 g/mol
Exact Mass415.27
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1ccc(CN(CCCN2CCOCC2)C(=S)NCCC2=CCCCC2)cc1
InChIInChI=1S/C24H37N3OS/c1-21-8-10-23(11-9-21)20-27(15-5-14-26-16-18-28-19-17-26)24(29)25-13-12-22-6-3-2-4-7-22/h6,8-11H,2-5,7,12-20H2,1H3,(H,25,29)
InChIKeyMPACSGDIYIILOK-UHFFFAOYSA-N
XLogP4.28
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.65
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
CID 46504172
1-[(2-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)thiourea
CID 3293098
1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 4662917
3-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4691840
1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4614137
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4243872
1-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4601271
3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3399860
3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3626879
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109052413
1-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4192966

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 4069593) is 3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is Cc1ccc(CN(CCCN2CCOCC2)C(=S)NCCC2=CCCCC2)cc1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is MPACSGDIYIILOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3OS/c1-21-8-10-23(11-9-21)20-27(15-5-14-26-16-18-28-19-17-26)24(29)25-13-12-22-6-3-2-4-7-22/h6,8-11H,2-5,7,12-20H2,1H3,(H,25,29).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 415.65 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4069593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).