1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide

C17H35IN4OS — CID 111159222

IUPAC1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CC1(N2CCOCC2)CCSC1)NCC.I
InChIInChI=1S/C17H34N4OS.HI/c1-4-6-8-20(3)16(18-5-2)19-14-17(7-13-23-15-17)21-9-11-22-12-10-21;/h4-15H2,1-3H3,(H,18,19);1H
InChIKeyBQCZFOMTCNSEKR-UHFFFAOYSA-N
MW470.47 g/mol
LogP2.51
Rot. Bonds7

About 1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide

1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111159222) has the molecular formula C17H35IN4OS and a molecular weight of 470.47 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111159222
Molecular FormulaC17H35IN4OS
Molecular Weight470.47 g/mol
Exact Mass470.16
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CC1(N2CCOCC2)CCSC1)NCC.I
InChIInChI=1S/C17H34N4OS.HI/c1-4-6-8-20(3)16(18-5-2)19-14-17(7-13-23-15-17)21-9-11-22-12-10-21;/h4-15H2,1-3H3,(H,18,19);1H
InChIKeyBQCZFOMTCNSEKR-UHFFFAOYSA-N
XLogP2.51
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (CID 111159222) is 1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is CCCCN(C)/C(=N/CC1(N2CCOCC2)CCSC1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is BQCZFOMTCNSEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4OS.HI/c1-4-6-8-20(3)16(18-5-2)19-14-17(7-13-23-15-17)21-9-11-22-12-10-21;/h4-15H2,1-3H3,(H,18,19);1H.
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 470.47 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111159222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).