1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine

C14H28N4OS — CID 119157801

IUPAC1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCOC1)NCC1(N(C)C)CCSC1
InChIInChI=1S/C14H28N4OS/c1-15-13(16-8-12-4-6-19-9-12)17-10-14(18(2)3)5-7-20-11-14/h12H,4-11H2,1-3H3,(H2,15,16,17)
InChIKeyXQDUIABGOGGRTL-UHFFFAOYSA-N
MW300.47 g/mol
LogP0.63
Rot. Bonds5

About 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine

1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine (PubChem CID 119157801) has the molecular formula C14H28N4OS and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
PubChem CID119157801
Molecular FormulaC14H28N4OS
Molecular Weight300.47 g/mol
Exact Mass300.20
IUPAC Name1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCOC1)NCC1(N(C)C)CCSC1
InChIInChI=1S/C14H28N4OS/c1-15-13(16-8-12-4-6-19-9-12)17-10-14(18(2)3)5-7-20-11-14/h12H,4-11H2,1-3H3,(H2,15,16,17)
InChIKeyXQDUIABGOGGRTL-UHFFFAOYSA-N
XLogP0.63
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 50.63
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'}

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Related Compounds

2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150946
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 119146428
1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119131182
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 119157662
1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine
CID 119156870
1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150987
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150936
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 119156903
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-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119146414
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 119157533
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide
CID 119146433

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine (CID 119157801) is 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine is C/N=C(\NCC1CCOC1)NCC1(N(C)C)CCSC1.
What is the InChIKey of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The InChIKey is XQDUIABGOGGRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4OS/c1-15-13(16-8-12-4-6-19-9-12)17-10-14(18(2)3)5-7-20-11-14/h12H,4-11H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine has a molecular weight of 300.47 g/mol, XLogP of 0.63, 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-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 119157801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).