1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide

C16H29IN4OS — CID 119156903

IUPAC1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(N(C)C)CCSC1)NC(C)c1ccc(C)o1.I
InChIInChI=1S/C16H28N4OS.HI/c1-12-6-7-14(21-12)13(2)19-15(17-3)18-10-16(20(4)5)8-9-22-11-16;/h6-7,13H,8-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyQWFZKWZIMWGIQJ-UHFFFAOYSA-N
MW452.41 g/mol
LogP2.87
Rot. Bonds5

About 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide

1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 119156903) has the molecular formula C16H29IN4OS and a molecular weight of 452.41 g/mol. Its IUPAC name is 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
PubChem CID119156903
Molecular FormulaC16H29IN4OS
Molecular Weight452.41 g/mol
Exact Mass452.11
IUPAC Name1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(N(C)C)CCSC1)NC(C)c1ccc(C)o1.I
InChIInChI=1S/C16H28N4OS.HI/c1-12-6-7-14(21-12)13(2)19-15(17-3)18-10-16(20(4)5)8-9-22-11-16;/h6-7,13H,8-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyQWFZKWZIMWGIQJ-UHFFFAOYSA-N
XLogP2.87
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 52.87
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-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 119146428
1-(2-ethylbutyl)-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 111984758
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-(oxolan-3-ylmethyl)guanidine
CID 119157801
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119146414
2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119133116
2-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111517471
1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine
CID 119156870
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 119157662
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947889
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 109392623
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(1S)-1-(5-methylfuran-2-yl)ethyl]guanidine
CID 97055859

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide (CID 119156903) is 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCC1(N(C)C)CCSC1)NC(C)c1ccc(C)o1.I.
What is the InChIKey of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is QWFZKWZIMWGIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS.HI/c1-12-6-7-14(21-12)13(2)19-15(17-3)18-10-16(20(4)5)8-9-22-11-16;/h6-7,13H,8-11H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 452.41 g/mol, XLogP of 2.87, 5 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-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119156903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).