ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate

C14H27NS — CID 143483188

IUPACethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate
SMILESC/N=C/SCC/C=C\C=C(C)C.C=C.CC
InChIInChI=1S/C10H17NS.C2H6.C2H4/c1-10(2)7-5-4-6-8-12-9-11-3;2*1-2/h4-5,7,9H,6,8H2,1-3H3;1-2H3;1-2H2/b5-4-,11-9+;;
InChIKeyTWRQBODHGQGDSO-QBADXZKUSA-N
MW241.44 g/mol
LogP5.12
Rot. Bonds5

About ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate

ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate (PubChem CID 143483188) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate.

Molecular Properties

Compound Nameethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate
PubChem CID143483188
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC Nameethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate
SMILESC/N=C/SCC/C=C\C=C(C)C.C=C.CC
InChIInChI=1S/C10H17NS.C2H6.C2H4/c1-10(2)7-5-4-6-8-12-9-11-3;2*1-2/h4-5,7,9H,6,8H2,1-3H3;1-2H3;1-2H2/b5-4-,11-9+;;
InChIKeyTWRQBODHGQGDSO-QBADXZKUSA-N
XLogP5.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500241.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate with MolForge

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Related Compounds

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;N-[(3E)-5-methyl-4-methylsulfanylhexa-1,3,5-trien-3-yl]methanimine
CID 143768531
[(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)-hexa-1,4-dien-2-yl] N-methylmethanimidothioate
CID 145611060
N-[4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-5-yl]methanimine
CID 156156424
(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
1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl N-methylmethanimidothioate
CID 166459031
[(4Z)-7-methyl-3,6-dimethylideneocta-1,4-dien-2-yl] N-methylmethanimidothioate
CID 171105189

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate?
The IUPAC name of ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate (CID 143483188) is ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate.
What is the SMILES notation for ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate?
The canonical SMILES for ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate is C/N=C/SCC/C=C\C=C(C)C.C=C.CC.
What is the InChIKey of ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate?
The InChIKey is TWRQBODHGQGDSO-QBADXZKUSA-N. The full InChI is InChI=1S/C10H17NS.C2H6.C2H4/c1-10(2)7-5-4-6-8-12-9-11-3;2*1-2/h4-5,7,9H,6,8H2,1-3H3;1-2H3;1-2H2/b5-4-,11-9+;;.
What are the key properties of ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate?
ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate has a molecular weight of 241.44 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;[(3Z)-6-methylhepta-3,5-dienyl] N-methylmethanimidothioate is sourced from PubChem (CID 143483188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).