[(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate

C13H19NS — CID 171105189

IUPAC[(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate
SMILESC=C(/C=C\C(=C)C(C)C)C(=C)S/C=N/C
InChIInChI=1S/C13H19NS/c1-10(2)11(3)7-8-12(4)13(5)15-9-14-6/h7-10H,3-5H2,1-2,6H3/b8-7-,14-9+
InChIKeyINNFDTXNKIPHEU-JEHBAHQJSA-N
MW221.37 g/mol
LogP4.22
Rot. Bonds6

About [(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate

[(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate (PubChem CID 171105189) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is [(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate.

Molecular Properties

Compound Name[(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate
PubChem CID171105189
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name[(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate
SMILESC=C(/C=C\C(=C)C(C)C)C(=C)S/C=N/C
InChIInChI=1S/C13H19NS/c1-10(2)11(3)7-8-12(4)13(5)15-9-14-6/h7-10H,3-5H2,1-2,6H3/b8-7-,14-9+
InChIKeyINNFDTXNKIPHEU-JEHBAHQJSA-N
XLogP4.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 54.22
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'}

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Related Compounds

4-(2-Methylhex-4-en-3-ylidene)-5-propan-2-ylidene-1,3-thiazole
CID 91027427
2-ethylpent-3-enyl N-(2-ethenylbut-2-enyl)methanimidothioate
CID 123514781
(5Z,7Z)-9-ethyl-6-propan-2-yl-4,9-dihydro-1,3-thiazonine
CID 139435535
ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate
CID 143483188
cyclohexa-1,5-dien-1-ylmethyl N-methylmethanimidothioate;ethane
CID 145555072
1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate
CID 166459031
ethane;[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate
CID 171105448
ethane;(4E)-4-[(Z)-2-methylhex-4-en-3-ylidene]-5-methylidene-1,3-thiazole
CID 171660356
(3Z)-N,4-dimethyl-3-(4-methylpent-1-en-3-ylidene)thiophen-2-imine
CID 174202939
[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate
CID 143483189
cyclohexa-1,5-dien-1-ylmethyl N-methylmethanimidothioate
CID 145555073
[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl] N-methylmethanimidothioate
CID 155707553

Frequently Asked Questions

What is the IUPAC name of [(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate?
The IUPAC name of [(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate (CID 171105189) is [(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate.
What is the SMILES notation for [(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate?
The canonical SMILES for [(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate is C=C(/C=C\C(=C)C(C)C)C(=C)S/C=N/C.
What is the InChIKey of [(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate?
The InChIKey is INNFDTXNKIPHEU-JEHBAHQJSA-N. The full InChI is InChI=1S/C13H19NS/c1-10(2)11(3)7-8-12(4)13(5)15-9-14-6/h7-10H,3-5H2,1-2,6H3/b8-7-,14-9+.
What are the key properties of [(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate?
[(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate has a molecular weight of 221.37 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate is sourced from PubChem (CID 171105189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).