5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione

C19H35NS — CID 138728343

IUPAC5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione
SMILESCC1CCC2C(=S)N(C(C)C)CCC2C(C)(C(C)C)CC1
InChIInChI=1S/C19H35NS/c1-13(2)19(6)11-9-15(5)7-8-16-17(19)10-12-20(14(3)4)18(16)21/h13-17H,7-12H2,1-6H3
InChIKeyLGTHDHBHXSNSNJ-UHFFFAOYSA-N
MW309.56 g/mol
LogP5.53
Rot. Bonds2

About 5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione

5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione (PubChem CID 138728343) has the molecular formula C19H35NS and a molecular weight of 309.56 g/mol. Its IUPAC name is 5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione.

Molecular Properties

Compound Name5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione
PubChem CID138728343
Molecular FormulaC19H35NS
Molecular Weight309.56 g/mol
Exact Mass309.25
IUPAC Name5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione
SMILESCC1CCC2C(=S)N(C(C)C)CCC2C(C)(C(C)C)CC1
InChIInChI=1S/C19H35NS/c1-13(2)19(6)11-9-15(5)7-8-16-17(19)10-12-20(14(3)4)18(16)21/h13-17H,7-12H2,1-6H3
InChIKeyLGTHDHBHXSNSNJ-UHFFFAOYSA-N
XLogP5.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.56
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione 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

6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione
CID 166684643
CID 174028492
CID 174028492
(4R)-4-methyl-1-propan-2-ylpiperidin-2-one
CID 146189897
N,4-dimethyl-1-propan-2-ylpiperidin-2-imine;ethane
CID 171103601
8-methyl-2-propan-2-yl-2-azaspiro[4.5]decane
CID 146509979
3,5,5-trimethyl-1-propan-2-ylazepane
CID 58110206
4-methyl-1-propan-2-ylcyclohexane-1-carboxylic acid
CID 79425643
1,4-dimethyl-1-propan-2-ylcycloheptane
CID 123383887
7,7-dichloro-6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane
CID 127000189
ethane;1,4,6-trimethyl-6-propan-2-ylazepane-2-thione
CID 170583777
ethane;1-(7-methylspiro[3.5]nonan-2-yl)-4-propan-2-ylpiperazine
CID 176984800
1,4-dimethyl-N-propylcyclohexan-1-amine
CID 130638305

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione?
The IUPAC name of 5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione (CID 138728343) is 5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione.
What is the SMILES notation for 5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione?
The canonical SMILES for 5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione is CC1CCC2C(=S)N(C(C)C)CCC2C(C)(C(C)C)CC1.
What is the InChIKey of 5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione?
The InChIKey is LGTHDHBHXSNSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NS/c1-13(2)19(6)11-9-15(5)7-8-16-17(19)10-12-20(14(3)4)18(16)21/h13-17H,7-12H2,1-6H3.
What are the key properties of 5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione?
5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione has a molecular weight of 309.56 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-2,5-di(propan-2-yl)-4,4a,6,7,8,9,10,10a-octahydro-3H-cycloocta[c]pyridine-1-thione is sourced from PubChem (CID 138728343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).