5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione

C11H17N3S2 — CID 102727895

IUPAC5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(N2CCC[C@H]3CCCC[C@H]32)s1
InChIInChI=1S/C11H17N3S2/c15-11-13-12-10(16-11)14-7-3-5-8-4-1-2-6-9(8)14/h8-9H,1-7H2,(H,13,15)/t8-,9-/m1/s1
InChIKeyYFHMWQPWMDOAPB-RKDXNWHRSA-N
MW255.41 g/mol
LogP3.36
Rot. Bonds1

About 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione

5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 102727895) has the molecular formula C11H17N3S2 and a molecular weight of 255.41 g/mol. Its IUPAC name is 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID102727895
Molecular FormulaC11H17N3S2
Molecular Weight255.41 g/mol
Exact Mass255.09
IUPAC Name5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(N2CCC[C@H]3CCCC[C@H]32)s1
InChIInChI=1S/C11H17N3S2/c15-11-13-12-10(16-11)14-7-3-5-8-4-1-2-6-9(8)14/h8-9H,1-7H2,(H,13,15)/t8-,9-/m1/s1
InChIKeyYFHMWQPWMDOAPB-RKDXNWHRSA-N
XLogP3.36
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione (CID 102727895) is 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(N2CCC[C@H]3CCCC[C@H]32)s1.
What is the InChIKey of 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is YFHMWQPWMDOAPB-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H17N3S2/c15-11-13-12-10(16-11)14-7-3-5-8-4-1-2-6-9(8)14/h8-9H,1-7H2,(H,13,15)/t8-,9-/m1/s1.
What are the key properties of 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione?
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 255.41 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 102727895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).