[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate

C14H21NS — CID 171105449

IUPAC[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate
SMILESC=C(/C=C/C=C(\C=C/C)C(C)C)S/C=N/C
InChIInChI=1S/C14H21NS/c1-6-8-14(12(2)3)10-7-9-13(4)16-11-15-5/h6-12H,4H2,1-3,5H3/b8-6-,9-7+,14-10+,15-11+
InChIKeyKFCYYKICXYONOA-UIFXSMCVSA-N
MW235.40 g/mol
LogP4.61
Rot. Bonds6

About [(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate

[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate (PubChem CID 171105449) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is [(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate.

Molecular Properties

Compound Name[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate
PubChem CID171105449
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate
SMILESC=C(/C=C/C=C(\C=C/C)C(C)C)S/C=N/C
InChIInChI=1S/C14H21NS/c1-6-8-14(12(2)3)10-7-9-13(4)16-11-15-5/h6-12H,4H2,1-3,5H3/b8-6-,9-7+,14-10+,15-11+
InChIKeyKFCYYKICXYONOA-UIFXSMCVSA-N
XLogP4.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 54.61
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 [(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate with MolForge

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Launch Full Analysis

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
[(2E,4E)-hepta-2,4-dien-4-yl] N-methylmethanimidothioate
CID 142887678
ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate
CID 143483188
[(1E,3Z)-6-methyl-5-methylidenehepta-1,3,6-trienyl] N-methylethanimidothioate
CID 143975900
cyclohexa-1,5-dien-1-ylmethyl N-methylmethanimidothioate;ethane
CID 145555072
[(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate
CID 171105189
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)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate
CID 143483189
cyclohexa-1,5-dien-1-ylmethyl N-methylmethanimidothioate
CID 145555073

Frequently Asked Questions

What is the IUPAC name of [(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate?
The IUPAC name of [(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate (CID 171105449) is [(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate.
What is the SMILES notation for [(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate?
The canonical SMILES for [(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate is C=C(/C=C/C=C(\C=C/C)C(C)C)S/C=N/C.
What is the InChIKey of [(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate?
The InChIKey is KFCYYKICXYONOA-UIFXSMCVSA-N. The full InChI is InChI=1S/C14H21NS/c1-6-8-14(12(2)3)10-7-9-13(4)16-11-15-5/h6-12H,4H2,1-3,5H3/b8-6-,9-7+,14-10+,15-11+.
What are the key properties of [(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate?
[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate has a molecular weight of 235.40 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate is sourced from PubChem (CID 171105449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).