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

C21H36N4O2S2 — CID 46504175

IUPACN-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
SMILESCCCCN(CC)C(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1
InChIInChI=1S/C21H36N4O2S2/c1-3-5-10-24(4-2)20(26)17-22-21(28)25(18-19-8-6-16-29-19)11-7-9-23-12-14-27-15-13-23/h6,8,16H,3-5,7,9-15,17-18H2,1-2H3,(H,22,28)
InChIKeyGWIRLCUHSQXGCC-UHFFFAOYSA-N
MW440.68 g/mol
LogP2.80
Rot. Bonds12

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

N-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide (PubChem CID 46504175) has the molecular formula C21H36N4O2S2 and a molecular weight of 440.68 g/mol. Its IUPAC name is N-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
PubChem CID46504175
Molecular FormulaC21H36N4O2S2
Molecular Weight440.68 g/mol
Exact Mass440.23
IUPAC NameN-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
SMILESCCCCN(CC)C(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1
InChIInChI=1S/C21H36N4O2S2/c1-3-5-10-24(4-2)20(26)17-22-21(28)25(18-19-8-6-16-29-19)11-7-9-23-12-14-27-15-13-23/h6,8,16H,3-5,7,9-15,17-18H2,1-2H3,(H,22,28)
InChIKeyGWIRLCUHSQXGCC-UHFFFAOYSA-N
XLogP2.80
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628567
N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
CID 46504172
3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628559
2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92695599
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298
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
3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504226
3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4086716
1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 4662917
3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4152505

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The IUPAC name of N-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide (CID 46504175) is N-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide.
What is the SMILES notation for N-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The canonical SMILES for N-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide is CCCCN(CC)C(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1.
What is the InChIKey of N-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The InChIKey is GWIRLCUHSQXGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2S2/c1-3-5-10-24(4-2)20(26)17-22-21(28)25(18-19-8-6-16-29-19)11-7-9-23-12-14-27-15-13-23/h6,8,16H,3-5,7,9-15,17-18H2,1-2H3,(H,22,28).
What are the key properties of N-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
N-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide has a molecular weight of 440.68 g/mol, XLogP of 2.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide is sourced from PubChem (CID 46504175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).