N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide

C23H36N4O2S2 — CID 46504172

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
SMILESO=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCCC1=CCCCC1
InChIInChI=1S/C23H36N4O2S2/c28-22(24-10-9-20-6-2-1-3-7-20)18-25-23(30)27(19-21-8-4-17-31-21)12-5-11-26-13-15-29-16-14-26/h4,6,8,17H,1-3,5,7,9-16,18-19H2,(H,24,28)(H,25,30)
InChIKeyVTMMOHPCKAVDJB-UHFFFAOYSA-N
MW464.70 g/mol
LogP3.15
Rot. Bonds11

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide (PubChem CID 46504172) has the molecular formula C23H36N4O2S2 and a molecular weight of 464.70 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
PubChem CID46504172
Molecular FormulaC23H36N4O2S2
Molecular Weight464.70 g/mol
Exact Mass464.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
SMILESO=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCCC1=CCCCC1
InChIInChI=1S/C23H36N4O2S2/c28-22(24-10-9-20-6-2-1-3-7-20)18-25-23(30)27(19-21-8-4-17-31-21)12-5-11-26-13-15-29-16-14-26/h4,6,8,17H,1-3,5,7,9-16,18-19H2,(H,24,28)(H,25,30)
InChIKeyVTMMOHPCKAVDJB-UHFFFAOYSA-N
XLogP3.15
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.70
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 46504165
3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4069593
2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92695599
N-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
CID 46504175
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628567
3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628559
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109052413
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298
2-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(2-morpholin-4-ylethyl)pyridine-2,6-dicarboxamide
CID 109095559
3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504226

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide (CID 46504172) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide is O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The InChIKey is VTMMOHPCKAVDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2S2/c28-22(24-10-9-20-6-2-1-3-7-20)18-25-23(30)27(19-21-8-4-17-31-21)12-5-11-26-13-15-29-16-14-26/h4,6,8,17H,1-3,5,7,9-16,18-19H2,(H,24,28)(H,25,30).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide has a molecular weight of 464.70 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide is sourced from PubChem (CID 46504172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).