N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

C17H30N4OS — CID 119157675

IUPACN-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCC1(N(C)C)CCSC1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C17H30N4OS/c1-18-16(19-10-17(20(2)3)6-7-23-11-17)21-8-12-13(9-21)15-5-4-14(12)22-15/h12-15H,4-11H2,1-3H3,(H,18,19)
InChIKeyUKXJQNIBDMUPKX-UHFFFAOYSA-N
MW338.52 g/mol
LogP1.11
Rot. Bonds3

About N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119157675) has the molecular formula C17H30N4OS and a molecular weight of 338.52 g/mol. Its IUPAC name is N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119157675
Molecular FormulaC17H30N4OS
Molecular Weight338.52 g/mol
Exact Mass338.21
IUPAC NameN-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCC1(N(C)C)CCSC1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C17H30N4OS/c1-18-16(19-10-17(20(2)3)6-7-23-11-17)21-8-12-13(9-21)15-5-4-14(12)22-15/h12-15H,4-11H2,1-3H3,(H,18,19)
InChIKeyUKXJQNIBDMUPKX-UHFFFAOYSA-N
XLogP1.11
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 51.11
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of 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) is N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCC1(N(C)C)CCSC1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is UKXJQNIBDMUPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4OS/c1-18-16(19-10-17(20(2)3)6-7-23-11-17)21-8-12-13(9-21)15-5-4-14(12)22-15/h12-15H,4-11H2,1-3H3,(H,18,19).
What are the key properties of N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 338.52 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119157675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).