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

C11H19NS2 — CID 13039430

IUPAC2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione
SMILESCC(C)CNC1=CC(=S)SC(C)(C)C1
InChIInChI=1S/C11H19NS2/c1-8(2)7-12-9-5-10(13)14-11(3,4)6-9/h5,8,12H,6-7H2,1-4H3
InChIKeyCVCGQAFKBQCSEH-UHFFFAOYSA-N
MW229.41 g/mol
LogP3.36
Rot. Bonds3

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

2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione (PubChem CID 13039430) has the molecular formula C11H19NS2 and a molecular weight of 229.41 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione
PubChem CID13039430
Molecular FormulaC11H19NS2
Molecular Weight229.41 g/mol
Exact Mass229.10
IUPAC Name2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione
SMILESCC(C)CNC1=CC(=S)SC(C)(C)C1
InChIInChI=1S/C11H19NS2/c1-8(2)7-12-9-5-10(13)14-11(3,4)6-9/h5,8,12H,6-7H2,1-4H3
InChIKeyCVCGQAFKBQCSEH-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 53.36
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

2-Isopropyl-3-isobutyl-5,6-dihydro-4H-1,4-thiazin
CID 12998653
6-(3-Methylbut-2-enyl)-5-methylidene-1,4-thiazepane
CID 54109928
2-but-1-en-2-yl-N-propyl-3a,4-dihydro-1-benzothiophen-3-amine
CID 164080345
2,2-dimethyl-4-piperidin-1-ium-1-yl-3H-thiopyran-6-thione
CID 4458373
4-(diethylamino)-2,2-dimethyl-3H-thiopyran-6-thione
CID 12661898
4-(2-Methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione
CID 134121070

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione?
The IUPAC name of 2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione (CID 13039430) is 2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione.
What is the SMILES notation for 2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione?
The canonical SMILES for 2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione is CC(C)CNC1=CC(=S)SC(C)(C)C1.
What is the InChIKey of 2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione?
The InChIKey is CVCGQAFKBQCSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS2/c1-8(2)7-12-9-5-10(13)14-11(3,4)6-9/h5,8,12H,6-7H2,1-4H3.
What are the key properties of 2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione?
2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione has a molecular weight of 229.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-methylpropylamino)-3H-thiopyran-6-thione is sourced from PubChem (CID 13039430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).