(9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione

C7H12N2S2 — CID 125477030

IUPAC(9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione
SMILESS=C1SC[C@H]2NCCCCN12
InChIInChI=1S/C7H12N2S2/c10-7-9-4-2-1-3-8-6(9)5-11-7/h6,8H,1-5H2/t6-/m0/s1
InChIKeyJEXYIVYUSWJFRZ-LURJTMIESA-N
MW188.32 g/mol
LogP1.03
Rot. Bonds

About (9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione

(9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione (PubChem CID 125477030) has the molecular formula C7H12N2S2 and a molecular weight of 188.32 g/mol. Its IUPAC name is (9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione.

Molecular Properties

Compound Name(9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione
PubChem CID125477030
Molecular FormulaC7H12N2S2
Molecular Weight188.32 g/mol
Exact Mass188.04
IUPAC Name(9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione
SMILESS=C1SC[C@H]2NCCCCN12
InChIInChI=1S/C7H12N2S2/c10-7-9-4-2-1-3-8-6(9)5-11-7/h6,8H,1-5H2/t6-/m0/s1
InChIKeyJEXYIVYUSWJFRZ-LURJTMIESA-N
XLogP1.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9aR)-2,3,4,5,9,9a-hexahydro-1H-[1,3]oxazolo[3,4-a][1,3]diazepin-7-one
CID 125477043
(8aS)-3-sulfanylidene-1,5,6,8a-tetrahydro-[1,3]thiazolo[4,3-c][1,4]thiazin-8-one
CID 10375680
1-piperidin-2-ylimidazolidin-2-one
CID 112546311
7-methyl-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidin-6-one
CID 13092247
1-pyrrolidin-2-ylazetidin-2-one
CID 112546295
4-pyrrolidin-2-ylthiomorpholin-3-one
CID 112546378
4-piperidin-2-yl-2,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-one
CID 84741184
3-methylidene-2,5,6,7,8,8a-hexahydro-1H-imidazo[1,2-a]pyridine
CID 91391642
5-methyl-1-piperidin-2-ylazepan-2-one
CID 112546578
1-(2-azaspiro[5.5]undecan-1-yl)-1,3-diazepan-2-one
CID 54348819
6-piperidin-2-yl-6-azaspiro[2.5]octan-7-one
CID 112546543
1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane
CID 117016333

Frequently Asked Questions

What is the IUPAC name of (9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione?
The IUPAC name of (9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione (CID 125477030) is (9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione.
What is the SMILES notation for (9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione?
The canonical SMILES for (9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione is S=C1SC[C@H]2NCCCCN12.
What is the InChIKey of (9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione?
The InChIKey is JEXYIVYUSWJFRZ-LURJTMIESA-N. The full InChI is InChI=1S/C7H12N2S2/c10-7-9-4-2-1-3-8-6(9)5-11-7/h6,8H,1-5H2/t6-/m0/s1.
What are the key properties of (9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione?
(9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione has a molecular weight of 188.32 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2,3,4,5,9,9a-hexahydro-1H-[1,3]thiazolo[3,4-a][1,3]diazepine-7-thione is sourced from PubChem (CID 125477030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).