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

C20H32N4O3S2 — CID 46504165

IUPAC2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCC1CCCO1
InChIInChI=1S/C20H32N4O3S2/c25-19(21-14-17-4-1-10-27-17)15-22-20(28)24(16-18-5-2-13-29-18)7-3-6-23-8-11-26-12-9-23/h2,5,13,17H,1,3-4,6-12,14-16H2,(H,21,25)(H,22,28)
InChIKeyWJSUHRMPRTXFGA-UHFFFAOYSA-N
MW440.64 g/mol
LogP1.44
Rot. Bonds10

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

2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 46504165) has the molecular formula C20H32N4O3S2 and a molecular weight of 440.64 g/mol. Its IUPAC name is 2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID46504165
Molecular FormulaC20H32N4O3S2
Molecular Weight440.64 g/mol
Exact Mass440.19
IUPAC Name2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCC1CCCO1
InChIInChI=1S/C20H32N4O3S2/c25-19(21-14-17-4-1-10-27-17)15-22-20(28)24(16-18-5-2-13-29-18)7-3-6-23-8-11-26-12-9-23/h2,5,13,17H,1,3-4,6-12,14-16H2,(H,21,25)(H,22,28)
InChIKeyWJSUHRMPRTXFGA-UHFFFAOYSA-N
XLogP1.44
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
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-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628559
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628567
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40611606
N-[[(2S)-oxolan-2-yl]methyl]-3-thiophen-2-ylpropanamide
CID 93174433
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea
CID 3171793
1-[(5-methylfuran-2-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(oxolan-2-ylmethyl)thiourea
CID 4185589
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278
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 2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide (CID 46504165) is 2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide is O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCC1CCCO1.
What is the InChIKey of 2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is WJSUHRMPRTXFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S2/c25-19(21-14-17-4-1-10-27-17)15-22-20(28)24(16-18-5-2-13-29-18)7-3-6-23-8-11-26-12-9-23/h2,5,13,17H,1,3-4,6-12,14-16H2,(H,21,25)(H,22,28).
What are the key properties of 2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide?
2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 440.64 g/mol, XLogP of 1.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 46504165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).