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

C16H27NS — CID 171105448

IUPACethane;[(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.CC
InChIInChI=1S/C14H21NS.C2H6/c1-6-8-14(12(2)3)10-7-9-13(4)16-11-15-5;1-2/h6-12H,4H2,1-3,5H3;1-2H3/b8-6-,9-7+,14-10+,15-11+;
InChIKeyDYKLACWLFQUIGE-JGCOCLQKSA-N
MW265.47 g/mol
LogP5.63
Rot. Bonds6

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

ethane;[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate (PubChem CID 171105448) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is ethane;[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate.

Molecular Properties

Compound Nameethane;[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate
PubChem CID171105448
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Nameethane;[(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.CC
InChIInChI=1S/C14H21NS.C2H6/c1-6-8-14(12(2)3)10-7-9-13(4)16-11-15-5;1-2/h6-12H,4H2,1-3,5H3;1-2H3/b8-6-,9-7+,14-10+,15-11+;
InChIKeyDYKLACWLFQUIGE-JGCOCLQKSA-N
XLogP5.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.47
LogP ≤ 55.63
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 ethane;[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate
CID 143483188
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;(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
[(4Z)-6-methyl-3-methylidenehepta-1,4,6-trien-2-yl] N-methylmethanimidothioate
CID 155707553
[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate
CID 171105449

Frequently Asked Questions

What is the IUPAC name of ethane;[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate?
The IUPAC name of ethane;[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate (CID 171105448) is ethane;[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate.
What is the SMILES notation for ethane;[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate?
The canonical SMILES for ethane;[(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.CC.
What is the InChIKey of ethane;[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate?
The InChIKey is DYKLACWLFQUIGE-JGCOCLQKSA-N. The full InChI is InChI=1S/C14H21NS.C2H6/c1-6-8-14(12(2)3)10-7-9-13(4)16-11-15-5;1-2/h6-12H,4H2,1-3,5H3;1-2H3/b8-6-,9-7+,14-10+,15-11+;.
What are the key properties of ethane;[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate?
ethane;[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate has a molecular weight of 265.47 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3E,5Z,7Z)-6-propan-2-ylnona-1,3,5,7-tetraen-2-yl] N-methylmethanimidothioate is sourced from PubChem (CID 171105448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).