3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

C26H47N3O2S — CID 3626879

IUPAC3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)N(CCCN1CCOCC1)Cc1ccc(C)o1
InChIInChI=1S/C26H47N3O2S/c1-3-4-5-6-7-8-9-10-11-12-16-27-26(32)29(23-25-15-14-24(2)31-25)18-13-17-28-19-21-30-22-20-28/h14-15H,3-13,16-23H2,1-2H3,(H,27,32)
InChIKeyPUPYEKQVNQBTNA-UHFFFAOYSA-N
MW465.75 g/mol
LogP5.91
Rot. Bonds17

About 3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3626879) has the molecular formula C26H47N3O2S and a molecular weight of 465.75 g/mol. Its IUPAC name is 3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID3626879
Molecular FormulaC26H47N3O2S
Molecular Weight465.75 g/mol
Exact Mass465.34
IUPAC Name3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)N(CCCN1CCOCC1)Cc1ccc(C)o1
InChIInChI=1S/C26H47N3O2S/c1-3-4-5-6-7-8-9-10-11-12-16-27-26(32)29(23-25-15-14-24(2)31-25)18-13-17-28-19-21-30-22-20-28/h14-15H,3-13,16-23H2,1-2H3,(H,27,32)
InChIKeyPUPYEKQVNQBTNA-UHFFFAOYSA-N
XLogP5.91
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.75
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 4662917
3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4674648
1-[(5-methylfuran-2-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(oxolan-2-ylmethyl)thiourea
CID 4185589
1-[(5-methylfuran-2-yl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3659368
3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4116815
1-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 4119516
1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea
CID 5066646
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)pentanamide
CID 5060616
1-[(2-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)thiourea
CID 3293098
1-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4192966
N-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
CID 46504175
3-[2-(cyclohexen-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4069593

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 3626879) is 3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is CCCCCCCCCCCCNC(=S)N(CCCN1CCOCC1)Cc1ccc(C)o1.
What is the InChIKey of 3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is PUPYEKQVNQBTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3O2S/c1-3-4-5-6-7-8-9-10-11-12-16-27-26(32)29(23-25-15-14-24(2)31-25)18-13-17-28-19-21-30-22-20-28/h14-15H,3-13,16-23H2,1-2H3,(H,27,32).
What are the key properties of 3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 465.75 g/mol, XLogP of 5.91, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3626879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).