4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione

C11H19NS2 — CID 12661898

IUPAC4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione
SMILESCCN(CC)C1=CC(=S)SC(C)(C)C1
InChIInChI=1S/C11H19NS2/c1-5-12(6-2)9-7-10(13)14-11(3,4)8-9/h7H,5-6,8H2,1-4H3
InChIKeyXDZPGUMGUMLQPP-UHFFFAOYSA-N
MW229.41 g/mol
LogP3.45
Rot. Bonds3

About 4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione

4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione (PubChem CID 12661898) has the molecular formula C11H19NS2 and a molecular weight of 229.41 g/mol. Its IUPAC name is 4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione.

Molecular Properties

Compound Name4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione
PubChem CID12661898
Molecular FormulaC11H19NS2
Molecular Weight229.41 g/mol
Exact Mass229.10
IUPAC Name4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione
SMILESCCN(CC)C1=CC(=S)SC(C)(C)C1
InChIInChI=1S/C11H19NS2/c1-5-12(6-2)9-7-10(13)14-11(3,4)8-9/h7H,5-6,8H2,1-4H3
InChIKeyXDZPGUMGUMLQPP-UHFFFAOYSA-N
XLogP3.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 53.45
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

2,2-dimethyl-4-piperidin-1-yl-3H-thiopyran-6-thione
CID 2820351
5,6-Dihydro-6,6-dimethyl-4-(1-pyrrolidinyl)-thiopyrane-2(1h)-thione
CID 3492195
4-(dimethylamino)-2,2-dimethyl-3H-thiopyran-6-thione
CID 12661897
4-(Dimethylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione
CID 15269806
(2R)-4-(dimethylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione
CID 15939318
2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione
CID 13039430
(2S)-4-(dimethylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione
CID 101141909

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione?
The IUPAC name of 4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione (CID 12661898) is 4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione.
What is the SMILES notation for 4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione?
The canonical SMILES for 4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione is CCN(CC)C1=CC(=S)SC(C)(C)C1.
What is the InChIKey of 4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione?
The InChIKey is XDZPGUMGUMLQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS2/c1-5-12(6-2)9-7-10(13)14-11(3,4)8-9/h7H,5-6,8H2,1-4H3.
What are the key properties of 4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione?
4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione has a molecular weight of 229.41 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione is sourced from PubChem (CID 12661898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).