1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea

C16H25N3OS — CID 8656769

IUPAC1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCN(Cc1ccccc1)C(=S)NCCCN1CCOCC1
InChIInChI=1S/C16H25N3OS/c1-18(14-15-6-3-2-4-7-15)16(21)17-8-5-9-19-10-12-20-13-11-19/h2-4,6-7H,5,8-14H2,1H3,(H,17,21)
InChIKeyZYSHYSCLCXSKFA-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.72
Rot. Bonds6

About 1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea

1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 8656769) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID8656769
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCN(Cc1ccccc1)C(=S)NCCCN1CCOCC1
InChIInChI=1S/C16H25N3OS/c1-18(14-15-6-3-2-4-7-15)16(21)17-8-5-9-19-10-12-20-13-11-19/h2-4,6-7H,5,8-14H2,1H3,(H,17,21)
InChIKeyZYSHYSCLCXSKFA-UHFFFAOYSA-N
XLogP1.72
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.72
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

1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 8530762
2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111023573
1-benzyl-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 110950702
4-N-benzyl-4-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109045869
1-[(2-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)thiourea
CID 3293098
1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea
CID 20628304
1-[2-[benzyl(methyl)amino]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111078725
N'-benzyl-N'-methyl-N-(2-morpholin-4-ylethyl)propane-1,3-diamine
CID 28577606
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110953264
3-(2-morpholin-4-ylethyl)-1-phenyl-1-propan-2-ylthiourea
CID 5173804
1-(3-anilinophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8679916
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea (CID 8656769) is 1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea is CN(Cc1ccccc1)C(=S)NCCCN1CCOCC1.
What is the InChIKey of 1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is ZYSHYSCLCXSKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-18(14-15-6-3-2-4-7-15)16(21)17-8-5-9-19-10-12-20-13-11-19/h2-4,6-7H,5,8-14H2,1H3,(H,17,21).
What are the key properties of 1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea?
1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 307.46 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 8656769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).