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

C13H28N4S — CID 119146428

IUPAC1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(\NCC(C)C)NCC1(N(C)C)CCSC1
InChIInChI=1S/C13H28N4S/c1-11(2)8-15-12(14-3)16-9-13(17(4)5)6-7-18-10-13/h11H,6-10H2,1-5H3,(H2,14,15,16)
InChIKeyBNZQNIXNBRLLBL-UHFFFAOYSA-N
MW272.46 g/mol
LogP1.24
Rot. Bonds5

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

1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine (PubChem CID 119146428) has the molecular formula C13H28N4S and a molecular weight of 272.46 g/mol. Its IUPAC name is 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
PubChem CID119146428
Molecular FormulaC13H28N4S
Molecular Weight272.46 g/mol
Exact Mass272.20
IUPAC Name1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
SMILESC/N=C(\NCC(C)C)NCC1(N(C)C)CCSC1
InChIInChI=1S/C13H28N4S/c1-11(2)8-15-12(14-3)16-9-13(17(4)5)6-7-18-10-13/h11H,6-10H2,1-5H3,(H2,14,15,16)
InChIKeyBNZQNIXNBRLLBL-UHFFFAOYSA-N
XLogP1.24
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 119156903
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 119157662
4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 119156780
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine
CID 119157534
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 119157533
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-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine;hydroiodide
CID 119146433
N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 119156808
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 109468657
N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119157675

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine?
The IUPAC name of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine (CID 119146428) is 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine is C/N=C(\NCC(C)C)NCC1(N(C)C)CCSC1.
What is the InChIKey of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine?
The InChIKey is BNZQNIXNBRLLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4S/c1-11(2)8-15-12(14-3)16-9-13(17(4)5)6-7-18-10-13/h11H,6-10H2,1-5H3,(H2,14,15,16).
What are the key properties of 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine?
1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine has a molecular weight of 272.46 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 119146428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).