1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C16H22FN4OS+ — CID 2471736

IUPAC1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESN#CCCN(C(=S)NCC[NH+]1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C16H21FN4OS/c17-14-2-4-15(5-3-14)21(8-1-6-18)16(23)19-7-9-20-10-12-22-13-11-20/h2-5H,1,7-13H2,(H,19,23)/p+1
InChIKeyCRCHCIWPZBWUPP-UHFFFAOYSA-O
MW337.44 g/mol
LogP0.34
Rot. Bonds6

About 1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 2471736) has the molecular formula C16H22FN4OS+ and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID2471736
Molecular FormulaC16H22FN4OS+
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC Name1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESN#CCCN(C(=S)NCC[NH+]1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C16H21FN4OS/c17-14-2-4-15(5-3-14)21(8-1-6-18)16(23)19-7-9-20-10-12-22-13-11-20/h2-5H,1,7-13H2,(H,19,23)/p+1
InChIKeyCRCHCIWPZBWUPP-UHFFFAOYSA-O
XLogP0.34
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyanoethyl)-3-(2-morpholin-4-ylethyl)-1-[3-(trifluoromethyl)phenyl]thiourea
CID 8618071
1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8657931
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8704113
1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135612456
1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea
CID 7346759
1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4068765
3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8675644
1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8788525
N-(2-cyanoethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 24710774
1-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 9093549
N'-[4-(dimethylamino)phenyl]-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 7585524

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 2471736) is 1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is N#CCCN(C(=S)NCC[NH+]1CCOCC1)c1ccc(F)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is CRCHCIWPZBWUPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21FN4OS/c17-14-2-4-15(5-3-14)21(8-1-6-18)16(23)19-7-9-20-10-12-22-13-11-20/h2-5H,1,7-13H2,(H,19,23)/p+1.
What are the key properties of 1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 337.44 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-(4-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 2471736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).