3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

C28H49N3O2S — CID 3605023

IUPAC3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)N(CCCN1CCOCC1)Cc1cccc(OC)c1
InChIInChI=1S/C28H49N3O2S/c1-3-4-5-6-7-8-9-10-11-12-17-29-28(34)31(19-14-18-30-20-22-33-23-21-30)25-26-15-13-16-27(24-26)32-2/h13,15-16,24H,3-12,14,17-23,25H2,1-2H3,(H,29,34)
InChIKeyHZEPXHNYPKWRGO-UHFFFAOYSA-N
MW491.79 g/mol
LogP6.01
Rot. Bonds18

About 3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3605023) has the molecular formula C28H49N3O2S and a molecular weight of 491.79 g/mol. Its IUPAC name is 3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID3605023
Molecular FormulaC28H49N3O2S
Molecular Weight491.79 g/mol
Exact Mass491.35
IUPAC Name3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)N(CCCN1CCOCC1)Cc1cccc(OC)c1
InChIInChI=1S/C28H49N3O2S/c1-3-4-5-6-7-8-9-10-11-12-17-29-28(34)31(19-14-18-30-20-22-33-23-21-30)25-26-15-13-16-27(24-26)32-2/h13,15-16,24H,3-12,14,17-23,25H2,1-2H3,(H,29,34)
InChIKeyHZEPXHNYPKWRGO-UHFFFAOYSA-N
XLogP6.01
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.79
LogP ≤ 56.01
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

N-Ethyl-N'-(3-(3-(piperidinomethyl)phenoxy)propyl)urea
CID 129319
4-(3-methoxybenzyl)-N-(2-methoxyethyl)-1-piperazinecarbothioamide
CID 2171098
N-[(3-methoxyphenyl)methyl]-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
CID 5179528
1-Methyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514753
3-hydroxy-N-[(3-methoxyphenyl)methyl]-4-sulfanylidene-4H-pyran-2-carbothioamide
CID 135858853
1-(1-Benzylpiperidin-4-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 4661468
1-[3-[3-(Piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
1-Butyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514750
1-[3-[3-(Piperidin-1-ylmethyl)phenoxy]propyl]-3-propan-2-ylurea
CID 14514755
1-Butan-2-yl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514756
1-(2-Methylpropyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514757
1-(2-Fluoroethyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14994252

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 3605023) is 3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is CCCCCCCCCCCCNC(=S)N(CCCN1CCOCC1)Cc1cccc(OC)c1.
What is the InChIKey of 3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is HZEPXHNYPKWRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O2S/c1-3-4-5-6-7-8-9-10-11-12-17-29-28(34)31(19-14-18-30-20-22-33-23-21-30)25-26-15-13-16-27(24-26)32-2/h13,15-16,24H,3-12,14,17-23,25H2,1-2H3,(H,29,34).
What are the key properties of 3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 491.79 g/mol, XLogP of 6.01, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3605023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).