[(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate

C12H17NS — CID 143975900

IUPAC[(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate
SMILESC=C(C)C(=C)/C=C\C=C\S/C(C)=N/C
InChIInChI=1S/C12H17NS/c1-10(2)11(3)8-6-7-9-14-12(4)13-5/h6-9H,1,3H2,2,4-5H3/b8-6-,9-7+,13-12+
InChIKeyXPTFYRPCPQYBMC-KIJZICRRSA-N
MW207.34 g/mol
LogP3.97
Rot. Bonds4

About [(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate

[(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate (PubChem CID 143975900) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is [(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate.

Molecular Properties

Compound Name[(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate
PubChem CID143975900
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name[(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate
SMILESC=C(C)C(=C)/C=C\C=C\S/C(C)=N/C
InChIInChI=1S/C12H17NS/c1-10(2)11(3)8-6-7-9-14-12(4)13-5/h6-9H,1,3H2,2,4-5H3/b8-6-,9-7+,13-12+
InChIKeyXPTFYRPCPQYBMC-KIJZICRRSA-N
XLogP3.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate with MolForge

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Related Compounds

2-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-4,5-dihydro-1,3-thiazole
CID 88860328
N-methyl-3-(2-methylidenebutylidene)thiophen-2-imine
CID 123529924
N-methyl-2-(2-methylidenebutylidene)thiophen-3-imine
CID 123630813
(3E,4E,7Z)-N,5-dimethyl-6-methylidene-8-methylsulfanyl-3-propylideneocta-4,7-dien-2-imine
CID 126491003
methyl N-[(2Z,4Z)-3-methylhepta-2,4-dienyl]ethanimidothioate
CID 130183519
ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate
CID 143483188
(3Z)-3-butylidene-N-methylthiophen-2-imine
CID 144960236
cyclohexa-1,5-dien-1-ylmethyl N-methylmethanimidothioate;ethane
CID 145555072
(3E,6Z,8E)-N,4-dimethyl-10-methylsulfanyl-6-[(Z)-prop-1-enyl]deca-3,6,8-trien-2-imine
CID 146590425
[(1E,3Z)-3,6-dimethylhepta-1,3,5-trienyl] N-methylethanimidothioate
CID 156281167
(3Z)-N,4-dimethyl-3-prop-2-enylidenethiophen-2-imine
CID 163393001
(3Z)-N,4-dimethyl-3-prop-2-enylidenethiophen-2-imine;ethane
CID 163393108

Frequently Asked Questions

What is the IUPAC name of [(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate?
The IUPAC name of [(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate (CID 143975900) is [(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate.
What is the SMILES notation for [(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate?
The canonical SMILES for [(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate is C=C(C)C(=C)/C=C\C=C\S/C(C)=N/C.
What is the InChIKey of [(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate?
The InChIKey is XPTFYRPCPQYBMC-KIJZICRRSA-N. The full InChI is InChI=1S/C12H17NS/c1-10(2)11(3)8-6-7-9-14-12(4)13-5/h6-9H,1,3H2,2,4-5H3/b8-6-,9-7+,13-12+.
What are the key properties of [(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate?
[(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate has a molecular weight of 207.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate is sourced from PubChem (CID 143975900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).