1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

C17H34N4OS — CID 111160949

IUPAC1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESCCCCCCN/C(=N\C)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C17H34N4OS/c1-3-4-5-6-8-19-16(18-2)20-14-17(7-13-23-15-17)21-9-11-22-12-10-21/h3-15H2,1-2H3,(H2,18,19,20)
InChIKeyWQHBXPFTPZVRHA-UHFFFAOYSA-N
MW342.55 g/mol
LogP1.94
Rot. Bonds8

About 1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (PubChem CID 111160949) has the molecular formula C17H34N4OS and a molecular weight of 342.55 g/mol. Its IUPAC name is 1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
PubChem CID111160949
Molecular FormulaC17H34N4OS
Molecular Weight342.55 g/mol
Exact Mass342.25
IUPAC Name1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESCCCCCCN/C(=N\C)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C17H34N4OS/c1-3-4-5-6-8-19-16(18-2)20-14-17(7-13-23-15-17)21-9-11-22-12-10-21/h3-15H2,1-2H3,(H2,18,19,20)
InChIKeyWQHBXPFTPZVRHA-UHFFFAOYSA-N
XLogP1.94
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111390262
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111311237
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111355498
1-cyclohexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110957024
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150946
N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571579
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111897728
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111174292
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111718991
1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111152258
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111876329
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689892

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (CID 111160949) is 1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is CCCCCCN/C(=N\C)NCC1(N2CCOCC2)CCSC1.
What is the InChIKey of 1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The InChIKey is WQHBXPFTPZVRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4OS/c1-3-4-5-6-8-19-16(18-2)20-14-17(7-13-23-15-17)21-9-11-22-12-10-21/h3-15H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine has a molecular weight of 342.55 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 111160949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).