(3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione

C8H13NS — CID 138749474

IUPAC(3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione
SMILESCN/C=C/C=C(/C)C(C)=S
InChIInChI=1S/C8H13NS/c1-7(8(2)10)5-4-6-9-3/h4-6,9H,1-3H3/b6-4+,7-5-
InChIKeyGKLGVZBMTFVIHK-GUBXDBFYSA-N
MW155.27 g/mol
LogP2.06
Rot. Bonds3

About (3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione

(3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione (PubChem CID 138749474) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione.

Molecular Properties

Compound Name(3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione
PubChem CID138749474
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione
SMILESCN/C=C/C=C(/C)C(C)=S
InChIInChI=1S/C8H13NS/c1-7(8(2)10)5-4-6-9-3/h4-6,9H,1-3H3/b6-4+,7-5-
InChIKeyGKLGVZBMTFVIHK-GUBXDBFYSA-N
XLogP2.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione?
The IUPAC name of (3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione (CID 138749474) is (3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione.
What is the SMILES notation for (3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione?
The canonical SMILES for (3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione is CN/C=C/C=C(/C)C(C)=S.
What is the InChIKey of (3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione?
The InChIKey is GKLGVZBMTFVIHK-GUBXDBFYSA-N. The full InChI is InChI=1S/C8H13NS/c1-7(8(2)10)5-4-6-9-3/h4-6,9H,1-3H3/b6-4+,7-5-.
What are the key properties of (3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione?
(3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione has a molecular weight of 155.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3-methyl-6-(methylamino)hexa-3,5-diene-2-thione is sourced from PubChem (CID 138749474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).