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

C16H23N3OS — CID 119145066

IUPACN'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCc1sccc1C)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C16H23N3OS/c1-10-5-6-21-15(10)7-18-16(17-2)19-8-11-12(9-19)14-4-3-13(11)20-14/h5-6,11-14H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyIBOJDQAPMUQUTQ-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.24
Rot. Bonds2

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

N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119145066) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119145066
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCc1sccc1C)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C16H23N3OS/c1-10-5-6-21-15(10)7-18-16(17-2)19-8-11-12(9-19)14-4-3-13(11)20-14/h5-6,11-14H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyIBOJDQAPMUQUTQ-UHFFFAOYSA-N
XLogP2.24
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119145066) is N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCc1sccc1C)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is IBOJDQAPMUQUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-10-5-6-21-15(10)7-18-16(17-2)19-8-11-12(9-19)14-4-3-13(11)20-14/h5-6,11-14H,3-4,7-9H2,1-2H3,(H,17,18).
What are the key properties of N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 305.45 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119145066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).