1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea

C17H27N3OS — CID 2192072

IUPAC1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESCCCCc1ccc(NC(=S)NCCN2CCOCC2)cc1
InChIInChI=1S/C17H27N3OS/c1-2-3-4-15-5-7-16(8-6-15)19-17(22)18-9-10-20-11-13-21-14-12-20/h5-8H,2-4,9-14H2,1H3,(H2,18,19,22)
InChIKeyJUIFZOFNYLBZOW-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.65
Rot. Bonds7

About 1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea

1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 2192072) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID2192072
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESCCCCc1ccc(NC(=S)NCCN2CCOCC2)cc1
InChIInChI=1S/C17H27N3OS/c1-2-3-4-15-5-7-16(8-6-15)19-17(22)18-9-10-20-11-13-21-14-12-20/h5-8H,2-4,9-14H2,1H3,(H2,18,19,22)
InChIKeyJUIFZOFNYLBZOW-UHFFFAOYSA-N
XLogP2.65
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.65
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

N'-(4-butylphenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 5223166
1-(4-butylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 17149107
1-[4-(ethylsulfamoyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 17255659
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 8660334
N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide
CID 4968567
1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8564807
1-(4-ethoxyphenyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea
CID 8618749
1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 8659923
1-(4-butylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
CID 8684253
1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
CID 8684251
1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea
CID 17283707
1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)phenyl]thiourea
CID 8656184

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea (CID 2192072) is 1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea is CCCCc1ccc(NC(=S)NCCN2CCOCC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is JUIFZOFNYLBZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-2-3-4-15-5-7-16(8-6-15)19-17(22)18-9-10-20-11-13-21-14-12-20/h5-8H,2-4,9-14H2,1H3,(H2,18,19,22).
What are the key properties of 1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 321.49 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 2192072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).