ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione

C13H20N2S — CID 142927412

IUPACethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione
SMILESC/C=C\C(=C/C)c1nc(=S)cc(C)[nH]1.CC
InChIInChI=1S/C11H14N2S.C2H6/c1-4-6-9(5-2)11-12-8(3)7-10(14)13-11;1-2/h4-7H,1-3H3,(H,12,13,14);1-2H3/b6-4-,9-5+;
InChIKeyGHBMMINWCKGBQF-AFPQSWDMSA-N
MW236.38 g/mol
LogP4.45
Rot. Bonds2

About ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione

ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione (PubChem CID 142927412) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Nameethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione
PubChem CID142927412
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Nameethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione
SMILESC/C=C\C(=C/C)c1nc(=S)cc(C)[nH]1.CC
InChIInChI=1S/C11H14N2S.C2H6/c1-4-6-9(5-2)11-12-8(3)7-10(14)13-11;1-2/h4-7H,1-3H3,(H,12,13,14);1-2H3/b6-4-,9-5+;
InChIKeyGHBMMINWCKGBQF-AFPQSWDMSA-N
XLogP4.45
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 94077036
5-ethyl-3-methylidene-N-prop-1-en-2-ylpyrrol-2-amine
CID 123749804
(3Z)-N,5-dimethyl-3-propylidene-1H-pyrrol-2-imine
CID 137291304
2-[(2Z,4E)-hepta-2,4-dien-4-yl]-1H-pyrimidine-6-thione
CID 137504084
ethane;2-ethyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 142308844
ethane;2-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine;molecular hydrogen
CID 142309213
ethane;(5E,6E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6-bis(prop-2-enylidene)pyrimidin-4-amine
CID 142814888
N-[(2E,4E)-2-amino-5-methylhepta-2,4-dien-4-yl]-N',2,2-trimethylpropanimidamide
CID 144115549
ethane;2-ethenyl-N',3-dimethyl-N-prop-1-en-2-ylbut-2-enimidamide
CID 144276232
(3Z)-3-ethylidene-6-methylidene-N-[(Z)-1-methylsulfanylbut-1-enyl]pyridin-2-amine
CID 144296121
N-but-1-en-2-yl-6-cyclohexa-1,5-dien-1-yl-3,4-dihydropyridin-2-amine
CID 145232194
(3Z)-N-ethyl-5-methyl-3-propylidene-1H-pyrrol-2-imine
CID 166762406

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione (CID 142927412) is ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione is C/C=C\C(=C/C)c1nc(=S)cc(C)[nH]1.CC.
What is the InChIKey of ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is GHBMMINWCKGBQF-AFPQSWDMSA-N. The full InChI is InChI=1S/C11H14N2S.C2H6/c1-4-6-9(5-2)11-12-8(3)7-10(14)13-11;1-2/h4-7H,1-3H3,(H,12,13,14);1-2H3/b6-4-,9-5+;.
What are the key properties of ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione?
ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 236.38 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 142927412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).