N-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide

C13H21N3S — CID 89093967

IUPACN-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide
SMILESCC(C)(N)CNC(=S)N1CC2C=CC=CC2C1
InChIInChI=1S/C13H21N3S/c1-13(2,14)9-15-12(17)16-7-10-5-3-4-6-11(10)8-16/h3-6,10-11H,7-9,14H2,1-2H3,(H,15,17)
InChIKeyIONYBSRFNGAROY-UHFFFAOYSA-N
MW251.40 g/mol
LogP1.27
Rot. Bonds2

About N-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide

N-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide (PubChem CID 89093967) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide
PubChem CID89093967
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC NameN-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide
SMILESCC(C)(N)CNC(=S)N1CC2C=CC=CC2C1
InChIInChI=1S/C13H21N3S/c1-13(2,14)9-15-12(17)16-7-10-5-3-4-6-11(10)8-16/h3-6,10-11H,7-9,14H2,1-2H3,(H,15,17)
InChIKeyIONYBSRFNGAROY-UHFFFAOYSA-N
XLogP1.27
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide?
The IUPAC name of N-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide (CID 89093967) is N-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide?
The canonical SMILES for N-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide is CC(C)(N)CNC(=S)N1CC2C=CC=CC2C1.
What is the InChIKey of N-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide?
The InChIKey is IONYBSRFNGAROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-13(2,14)9-15-12(17)16-7-10-5-3-4-6-11(10)8-16/h3-6,10-11H,7-9,14H2,1-2H3,(H,15,17).
What are the key properties of N-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide?
N-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide has a molecular weight of 251.40 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-1,3,3a,7a-tetrahydroisoindole-2-carbothioamide is sourced from PubChem (CID 89093967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).