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

C16H25N3O3S — CID 2400156

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(CNC(=S)NCCN2CCOCC2)cc1OC
InChIInChI=1S/C16H25N3O3S/c1-20-14-4-3-13(11-15(14)21-2)12-18-16(23)17-5-6-19-7-9-22-10-8-19/h3-4,11H,5-10,12H2,1-2H3,(H2,17,18,23)
InChIKeySZUQIGBJGUMUCT-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.00
Rot. Bonds7

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

1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 2400156) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID2400156
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(CNC(=S)NCCN2CCOCC2)cc1OC
InChIInChI=1S/C16H25N3O3S/c1-20-14-4-3-13(11-15(14)21-2)12-18-16(23)17-5-6-19-7-9-22-10-8-19/h3-4,11H,5-10,12H2,1-2H3,(H2,17,18,23)
InChIKeySZUQIGBJGUMUCT-UHFFFAOYSA-N
XLogP1.00
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-morpholin-4-ylethyl)-3-[(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 2369734
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 3160557
4-(3,4-dimethoxyphenyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]butanamide
CID 110625284
1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411591
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111202091
1-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)cyclopropane-1-carboxamide
CID 110438011
2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
CID 106786936
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17294256
[2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 5235420
N-[(3-chloro-4-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 29241559
N'-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)propanediamide
CID 108944084

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea (CID 2400156) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea is COc1ccc(CNC(=S)NCCN2CCOCC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is SZUQIGBJGUMUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-20-14-4-3-13(11-15(14)21-2)12-18-16(23)17-5-6-19-7-9-22-10-8-19/h3-4,11H,5-10,12H2,1-2H3,(H2,17,18,23).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 339.46 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 2400156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).