1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea

C17H21F3N4OS — CID 8618071

IUPAC1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESN#CCCN(C(=S)NCCN1CCOCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N4OS/c18-17(19,20)14-3-1-4-15(13-14)24(7-2-5-21)16(26)22-6-8-23-9-11-25-12-10-23/h1,3-4,13H,2,6-12H2,(H,22,26)
InChIKeyQVMVRQXPIFOHJN-UHFFFAOYSA-N
MW386.44 g/mol
LogP2.63
Rot. Bonds6

About 1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea

1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 8618071) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID8618071
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC Name1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESN#CCCN(C(=S)NCCN1CCOCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N4OS/c18-17(19,20)14-3-1-4-15(13-14)24(7-2-5-21)16(26)22-6-8-23-9-11-25-12-10-23/h1,3-4,13H,2,6-12H2,(H,22,26)
InChIKeyQVMVRQXPIFOHJN-UHFFFAOYSA-N
XLogP2.63
TPSA51.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
CID 78799295
N-(2-morpholin-4-ylethyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108944086
1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 2471736
1-N-(2-morpholin-4-ylethyl)-1-N'-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108973686
3-(2-morpholin-4-ylethyl)-1-phenyl-1-propan-2-ylthiourea
CID 5173804
1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]thiourea
CID 46800433
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111770127
2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111073021
(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-morpholin-4-ylethyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 97332747
1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea
CID 23936637
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4245013
(2S)-2-[methyl(2-morpholin-4-ylethyl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 97067662

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea (CID 8618071) is 1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea is N#CCCN(C(=S)NCCN1CCOCC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is QVMVRQXPIFOHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c18-17(19,20)14-3-1-4-15(13-14)24(7-2-5-21)16(26)22-6-8-23-9-11-25-12-10-23/h1,3-4,13H,2,6-12H2,(H,22,26).
What are the key properties of 1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea?
1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 386.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 8618071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).