(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone

C14H24N2OS — CID 113414698

IUPAC(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone
SMILESNC1CCCC2CN(C(=O)C3CCCCS3)CC12
InChIInChI=1S/C14H24N2OS/c15-12-5-3-4-10-8-16(9-11(10)12)14(17)13-6-1-2-7-18-13/h10-13H,1-9,15H2
InChIKeyBRPAMRMAUCZSTD-UHFFFAOYSA-N
MW268.43 g/mol
LogP1.86
Rot. Bonds1

About (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone

(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone (PubChem CID 113414698) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone.

Molecular Properties

Compound Name(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone
PubChem CID113414698
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone
SMILESNC1CCCC2CN(C(=O)C3CCCCS3)CC12
InChIInChI=1S/C14H24N2OS/c15-12-5-3-4-10-8-16(9-11(10)12)14(17)13-6-1-2-7-18-13/h10-13H,1-9,15H2
InChIKeyBRPAMRMAUCZSTD-UHFFFAOYSA-N
XLogP1.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aS,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclopentylmethanone
CID 124617878
[(3aR,4R,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclopentylmethanone
CID 124741239
[3-(bromomethyl)azetidin-1-yl]-(thian-2-yl)methanone
CID 130531474
piperidin-1-yl(thian-2-yl)methanone
CID 80596392
(3-fluoroazetidin-1-yl)-(thiolan-2-yl)methanone
CID 130626212
(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[(1S)-2,2-dimethylcyclopropyl]methanone;hydrochloride
CID 86815216
4-(thiane-2-carbonyl)morpholine-2-carbothioamide
CID 80594270
[3-(aminomethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595887
[3-(1-aminocyclopropyl)azetidin-1-yl]-(thiolan-2-yl)methanone
CID 166265757
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone
CID 106828108
[3-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595802
[4-(2-aminoethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80595049

Frequently Asked Questions

What is the IUPAC name of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone?
The IUPAC name of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone (CID 113414698) is (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone.
What is the SMILES notation for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone?
The canonical SMILES for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone is NC1CCCC2CN(C(=O)C3CCCCS3)CC12.
What is the InChIKey of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone?
The InChIKey is BRPAMRMAUCZSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c15-12-5-3-4-10-8-16(9-11(10)12)14(17)13-6-1-2-7-18-13/h10-13H,1-9,15H2.
What are the key properties of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone?
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone has a molecular weight of 268.43 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone is sourced from PubChem (CID 113414698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).