1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide

C18H36IN5S — CID 119157662

IUPAC1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC1(N(C)C)CCSC1)NC1CC2CCCC(C1)N2C.I
InChIInChI=1S/C18H35N5S.HI/c1-19-17(20-12-18(22(2)3)8-9-24-13-18)21-14-10-15-6-5-7-16(11-14)23(15)4;/h14-16H,5-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyOKYPVCBGVKMYOW-UHFFFAOYSA-N
MW481.49 g/mol
LogP2.22
Rot. Bonds4

About 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide

1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide (PubChem CID 119157662) has the molecular formula C18H36IN5S and a molecular weight of 481.49 g/mol. Its IUPAC name is 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
PubChem CID119157662
Molecular FormulaC18H36IN5S
Molecular Weight481.49 g/mol
Exact Mass481.17
IUPAC Name1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC1(N(C)C)CCSC1)NC1CC2CCCC(C1)N2C.I
InChIInChI=1S/C18H35N5S.HI/c1-19-17(20-12-18(22(2)3)8-9-24-13-18)21-14-10-15-6-5-7-16(11-14)23(15)4;/h14-16H,5-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyOKYPVCBGVKMYOW-UHFFFAOYSA-N
XLogP2.22
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 52.22
H-Bond Donors ≤ 52
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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Related Compounds

1-(1-cyclopentylpyrrolidin-3-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 119157533
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine
CID 119157534
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide
CID 119146433
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 119146428
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119157801
1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine
CID 119156870
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 119146366
4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 119156780
1-cyclohexyl-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111779186
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 119156903
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 111978459
2-methyl-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-prop-2-ynylsulfanylethyl)guanidine
CID 119160740

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide (CID 119157662) is 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide is C/N=C(\NCC1(N(C)C)CCSC1)NC1CC2CCCC(C1)N2C.I.
What is the InChIKey of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide?
The InChIKey is OKYPVCBGVKMYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5S.HI/c1-19-17(20-12-18(22(2)3)8-9-24-13-18)21-14-10-15-6-5-7-16(11-14)23(15)4;/h14-16H,5-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide?
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide has a molecular weight of 481.49 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 119157662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).