1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide

C17H33IN4OS — CID 109497943

IUPAC1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C17H32N4OS.HI/c1-4-5-6-8-20(3)16(18-2)19-14-17(7-13-23-15-17)21-9-11-22-12-10-21;/h4H,1,5-15H2,2-3H3,(H,18,19);1H
InChIKeyYVNDCILABRYATL-UHFFFAOYSA-N
MW468.45 g/mol
LogP2.29
Rot. Bonds7

About 1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide

1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497943) has the molecular formula C17H33IN4OS and a molecular weight of 468.45 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497943
Molecular FormulaC17H33IN4OS
Molecular Weight468.45 g/mol
Exact Mass468.14
IUPAC Name1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C17H32N4OS.HI/c1-4-5-6-8-20(3)16(18-2)19-14-17(7-13-23-15-17)21-9-11-22-12-10-21;/h4H,1,5-15H2,2-3H3,(H,18,19);1H
InChIKeyYVNDCILABRYATL-UHFFFAOYSA-N
XLogP2.29
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide (CID 109497943) is 1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCC1(N2CCOCC2)CCSC1.I.
What is the InChIKey of 1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is YVNDCILABRYATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4OS.HI/c1-4-5-6-8-20(3)16(18-2)19-14-17(7-13-23-15-17)21-9-11-22-12-10-21;/h4H,1,5-15H2,2-3H3,(H,18,19);1H.
What are the key properties of 1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 468.45 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).