1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea

C22H36FN3OS — CID 4662917

IUPAC1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCCCCCCNC(=S)N(CCCN1CCOCC1)Cc1ccc(F)cc1
InChIInChI=1S/C22H36FN3OS/c1-2-3-4-5-6-12-24-22(28)26(19-20-8-10-21(23)11-9-20)14-7-13-25-15-17-27-18-16-25/h8-11H,2-7,12-19H2,1H3,(H,24,28)
InChIKeyUUPXBYBRTCZBCO-UHFFFAOYSA-N
MW409.62 g/mol
LogP4.19
Rot. Bonds12

About 1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea

1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4662917) has the molecular formula C22H36FN3OS and a molecular weight of 409.62 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4662917
Molecular FormulaC22H36FN3OS
Molecular Weight409.62 g/mol
Exact Mass409.26
IUPAC Name1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCCCCCCNC(=S)N(CCCN1CCOCC1)Cc1ccc(F)cc1
InChIInChI=1S/C22H36FN3OS/c1-2-3-4-5-6-12-24-22(28)26(19-20-8-10-21(23)11-9-20)14-7-13-25-15-17-27-18-16-25/h8-11H,2-7,12-19H2,1H3,(H,24,28)
InChIKeyUUPXBYBRTCZBCO-UHFFFAOYSA-N
XLogP4.19
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3626879
3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3392124
1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea
CID 5066646
1-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4601271
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3171981
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4069593
1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175829
3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3399860
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111307402
1-[(2-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)thiourea
CID 3293098
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea (CID 4662917) is 1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea is CCCCCCCNC(=S)N(CCCN1CCOCC1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is UUPXBYBRTCZBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN3OS/c1-2-3-4-5-6-12-24-22(28)26(19-20-8-10-21(23)11-9-20)14-7-13-25-15-17-27-18-16-25/h8-11H,2-7,12-19H2,1H3,(H,24,28).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea?
1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 409.62 g/mol, XLogP of 4.19, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4662917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).