1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea

C22H37N3O3S — CID 5066646

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea
SMILESCCCCCCNC(=S)N(CCN1CCOCC1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H37N3O3S/c1-4-5-6-7-10-23-22(29)25(12-11-24-13-15-28-16-14-24)18-19-8-9-20(26-2)21(17-19)27-3/h8-9,17H,4-7,10-16,18H2,1-3H3,(H,23,29)
InChIKeyGCPQJCUHKYZMRA-UHFFFAOYSA-N
MW423.62 g/mol
LogP3.29
Rot. Bonds12

About 1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea

1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 5066646) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID5066646
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea
SMILESCCCCCCNC(=S)N(CCN1CCOCC1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H37N3O3S/c1-4-5-6-7-10-23-22(29)25(12-11-24-13-15-28-16-14-24)18-19-8-9-20(26-2)21(17-19)27-3/h8-9,17H,4-7,10-16,18H2,1-3H3,(H,23,29)
InChIKeyGCPQJCUHKYZMRA-UHFFFAOYSA-N
XLogP3.29
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17065621
3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 23097864
3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3545236
1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065944
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)hexanamide
CID 42701783
1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1174913
3-butyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3172192
3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3626879
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)pentanamide
CID 42701779
phenyl N-[(3,4-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamate
CID 3784523
1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea
CID 42696198

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea (CID 5066646) is 1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea is CCCCCCNC(=S)N(CCN1CCOCC1)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is GCPQJCUHKYZMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3S/c1-4-5-6-7-10-23-22(29)25(12-11-24-13-15-28-16-14-24)18-19-8-9-20(26-2)21(17-19)27-3/h8-9,17H,4-7,10-16,18H2,1-3H3,(H,23,29).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea?
1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 423.62 g/mol, XLogP of 3.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-hexyl-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 5066646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).