3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

C25H34FN3OS — CID 3392124

IUPAC3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)N(CCCN1CCOCC1)Cc1ccc(F)cc1
InChIInChI=1S/C25H34FN3OS/c1-3-21-7-5-8-22(4-2)24(21)27-25(31)29(19-20-9-11-23(26)12-10-20)14-6-13-28-15-17-30-18-16-28/h5,7-12H,3-4,6,13-19H2,1-2H3,(H,27,31)
InChIKeyDPUXIYBVTVABFL-UHFFFAOYSA-N
MW443.63 g/mol
LogP4.87
Rot. Bonds9

About 3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3392124) has the molecular formula C25H34FN3OS and a molecular weight of 443.63 g/mol. Its IUPAC name is 3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID3392124
Molecular FormulaC25H34FN3OS
Molecular Weight443.63 g/mol
Exact Mass443.24
IUPAC Name3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)N(CCCN1CCOCC1)Cc1ccc(F)cc1
InChIInChI=1S/C25H34FN3OS/c1-3-21-7-5-8-22(4-2)24(21)27-25(31)29(19-20-9-11-23(26)12-10-20)14-6-13-28-15-17-30-18-16-28/h5,7-12H,3-4,6,13-19H2,1-2H3,(H,27,31)
InChIKeyDPUXIYBVTVABFL-UHFFFAOYSA-N
XLogP4.87
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4601271
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 4662917
1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea
CID 4569956
1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4614137
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4243872
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628567
3-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17370476
3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 6621129
3-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4691840
3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504226
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4245013

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 3392124) is 3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is CCc1cccc(CC)c1NC(=S)N(CCCN1CCOCC1)Cc1ccc(F)cc1.
What is the InChIKey of 3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is DPUXIYBVTVABFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3OS/c1-3-21-7-5-8-22(4-2)24(21)27-25(31)29(19-20-9-11-23(26)12-10-20)14-6-13-28-15-17-30-18-16-28/h5,7-12H,3-4,6,13-19H2,1-2H3,(H,27,31).
What are the key properties of 3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 443.63 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3392124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).