4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione

C12H21NS2 — CID 134121070

IUPAC4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione
SMILESCC(C)CNC1=CC(=S)SC(C(C)C)C1
InChIInChI=1S/C12H21NS2/c1-8(2)7-13-10-5-11(9(3)4)15-12(14)6-10/h6,8-9,11,13H,5,7H2,1-4H3
InChIKeyXSNSUPYKPWEXHB-UHFFFAOYSA-N
MW243.44 g/mol
LogP3.60
Rot. Bonds4

About 4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione

4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione (PubChem CID 134121070) has the molecular formula C12H21NS2 and a molecular weight of 243.44 g/mol. Its IUPAC name is 4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione.

Molecular Properties

Compound Name4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione
PubChem CID134121070
Molecular FormulaC12H21NS2
Molecular Weight243.44 g/mol
Exact Mass243.11
IUPAC Name4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione
SMILESCC(C)CNC1=CC(=S)SC(C(C)C)C1
InChIInChI=1S/C12H21NS2/c1-8(2)7-13-10-5-11(9(3)4)15-12(14)6-10/h6,8-9,11,13H,5,7H2,1-4H3
InChIKeyXSNSUPYKPWEXHB-UHFFFAOYSA-N
XLogP3.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.44
LogP ≤ 53.60
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

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-Propan-2-yl-4-pyrrolidin-1-yl-2,3-dihydrothiopyran-6-thione
CID 24100372
1-(3,5-dimethyl-2,3-dihydrothiophen-2-yl)-N-ethylethanamine
CID 130217337
N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine
CID 134313945
6-methyl-N-(2-propan-2-ylsulfanylethyl)hept-1-en-2-amine
CID 134398164
N-pentyl-3,6-dihydro-2H-thiopyran-4-amine
CID 141769027
1-[3-[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]-N-(thian-3-ylmethyl)ethenamine
CID 144253764
5-methyl-11-propyl-2,3,5,6,8,9,10,11-octahydro-1H-thionino[4,5-b][1,4]thiazine
CID 147465421
2,3,4,4a,5,7-hexahydro-1H-thiopyrano[4,3-b]pyridine
CID 160741234
1-[3-(3,5-Dimethyl-3,4-dihydrothiopyran-2-ylidene)prop-1-en-2-ylsulfanyl]but-1-en-2-yl-methylazanium
CID 163595414
N-[[(2S)-2-[2-[[[(2Z)-2-ethylidenecyclopropyl]-dimethyl-lambda6-sulfanylidyne]methyl]prop-2-enylsulfanyl]cyclohex-3-en-1-yl]methyl]cyclopropen-1-amine
CID 166943312

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione?
The IUPAC name of 4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione (CID 134121070) is 4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione.
What is the SMILES notation for 4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione?
The canonical SMILES for 4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione is CC(C)CNC1=CC(=S)SC(C(C)C)C1.
What is the InChIKey of 4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione?
The InChIKey is XSNSUPYKPWEXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS2/c1-8(2)7-13-10-5-11(9(3)4)15-12(14)6-10/h6,8-9,11,13H,5,7H2,1-4H3.
What are the key properties of 4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione?
4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione has a molecular weight of 243.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylamino)-2-propan-2-yl-2,3-dihydrothiopyran-6-thione is sourced from PubChem (CID 134121070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).