5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione

C21H38N2S2 — CID 124794777

IUPAC5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione
SMILESC[C@@H]1C[C@H](N2CSC(=S)N([C@H]3C[C@H](C)CC(C)(C)C3)C2)CC(C)(C)C1
InChIInChI=1S/C21H38N2S2/c1-15-7-17(11-20(3,4)9-15)22-13-23(19(24)25-14-22)18-8-16(2)10-21(5,6)12-18/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+/m1/s1
InChIKeyODNFMXWLLCNLGE-OWSLCNJRSA-N
MW382.68 g/mol
LogP5.97
Rot. Bonds2

About 5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione

5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione (PubChem CID 124794777) has the molecular formula C21H38N2S2 and a molecular weight of 382.68 g/mol. Its IUPAC name is 5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione.

Molecular Properties

Compound Name5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione
PubChem CID124794777
Molecular FormulaC21H38N2S2
Molecular Weight382.68 g/mol
Exact Mass382.25
IUPAC Name5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione
SMILESC[C@@H]1C[C@H](N2CSC(=S)N([C@H]3C[C@H](C)CC(C)(C)C3)C2)CC(C)(C)C1
InChIInChI=1S/C21H38N2S2/c1-15-7-17(11-20(3,4)9-15)22-13-23(19(24)25-14-22)18-8-16(2)10-21(5,6)12-18/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+/m1/s1
InChIKeyODNFMXWLLCNLGE-OWSLCNJRSA-N
XLogP5.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.68
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-1-(3,3,5-trimethylcyclohexyl)piperazine
CID 63863327
[1-[(1R,5R)-3,3,5-trimethylcyclohexyl]piperidin-4-yl]methanol
CID 129493314
N-methyl-1-(3,3,5-trimethylcyclohexyl)piperidin-3-amine
CID 62534250
6-[(1R,5S)-3,3,5-trimethylcyclohexyl]-2-[(1S,5S)-3,3,5-trimethylcyclohexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 100882654
2,6-bis(3,3,5-trimethylcyclohexyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 3573126
1,1,3-trimethylcyclobutane
CID 12656861
2-(3,3,5-trimethylcyclohexyl)-2,8-diazaspiro[5.5]undecane
CID 102849291
4,4-dimethyl-5-(3,3,5-trimethylcyclohexyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66210328
1-[1-(3,3,5-trimethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310679
CID 58818162
CID 58818162
(1R,5S)-3,8-dimethyl-8-azabicyclo[3.2.1]octane;methane;(1R,5S)-3,3,8-trimethyl-8-azabicyclo[3.2.1]octane
CID 159654243
(5R)-3-tert-butyl-1,1,5-trimethylcyclohexane
CID 59984592

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione?
The IUPAC name of 5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione (CID 124794777) is 5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione.
What is the SMILES notation for 5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione?
The canonical SMILES for 5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione is C[C@@H]1C[C@H](N2CSC(=S)N([C@H]3C[C@H](C)CC(C)(C)C3)C2)CC(C)(C)C1.
What is the InChIKey of 5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione?
The InChIKey is ODNFMXWLLCNLGE-OWSLCNJRSA-N. The full InChI is InChI=1S/C21H38N2S2/c1-15-7-17(11-20(3,4)9-15)22-13-23(19(24)25-14-22)18-8-16(2)10-21(5,6)12-18/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+/m1/s1.
What are the key properties of 5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione?
5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione has a molecular weight of 382.68 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5S)-3,3,5-trimethylcyclohexyl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3,5-thiadiazinane-2-thione is sourced from PubChem (CID 124794777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).