N-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

C11H13N3SSe — CID 107131604

IUPACN-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESc1cc2c(c(NCC3CCSC3)c1)N=[Se]=N2
InChIInChI=1S/C11H13N3SSe/c1-2-9(11-10(3-1)13-16-14-11)12-6-8-4-5-15-7-8/h1-3,8,12H,4-7H2
InChIKeyNQAJBKNULLNGHD-UHFFFAOYSA-N
MW298.27 g/mol
LogP3.20
Rot. Bonds3

About N-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

N-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 107131604) has the molecular formula C11H13N3SSe and a molecular weight of 298.27 g/mol. Its IUPAC name is N-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.

Molecular Properties

Compound NameN-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID107131604
Molecular FormulaC11H13N3SSe
Molecular Weight298.27 g/mol
Exact Mass299.00
IUPAC NameN-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESc1cc2c(c(NCC3CCSC3)c1)N=[Se]=N2
InChIInChI=1S/C11H13N3SSe/c1-2-9(11-10(3-1)13-16-14-11)12-6-8-4-5-15-7-8/h1-3,8,12H,4-7H2
InChIKeyNQAJBKNULLNGHD-UHFFFAOYSA-N
XLogP3.20
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-(thiolan-3-ylmethyl)pyridin-3-amine
CID 107131580
3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 107298915
3-(thiolan-3-ylmethylamino)pyridine-2-carbonitrile
CID 107296225
3-[2-(thiolan-3-ylmethylamino)phenoxy]propanamide
CID 107131685
2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline
CID 107131111
2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide
CID 107296337
2-ethylsulfanyl-6-(thiolan-3-ylmethylamino)benzonitrile
CID 107296228
3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline
CID 113488480
2-nitro-N-(thian-3-ylmethyl)aniline
CID 114282787
N-(thiolan-3-ylmethyl)pyrimidin-5-amine
CID 107588267
3-ethyl-N-(thiolan-3-ylmethyl)aniline
CID 107131230
4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline
CID 107131146

Frequently Asked Questions

What is the IUPAC name of N-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The IUPAC name of N-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 107131604) is N-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.
What is the SMILES notation for N-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The canonical SMILES for N-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is c1cc2c(c(NCC3CCSC3)c1)N=[Se]=N2.
What is the InChIKey of N-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is NQAJBKNULLNGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3SSe/c1-2-9(11-10(3-1)13-16-14-11)12-6-8-4-5-15-7-8/h1-3,8,12H,4-7H2.
What are the key properties of N-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
N-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 298.27 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiolan-3-ylmethyl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 107131604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).