(4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine

C18H26N2S — CID 118228846

IUPAC(4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine
SMILESC=C(/C=C\C(=C)/C(C)=N/C=C(\C)CCCCCC)N=C=S
InChIInChI=1S/C18H26N2S/c1-6-7-8-9-10-15(2)13-19-18(5)16(3)11-12-17(4)20-14-21/h11-13H,3-4,6-10H2,1-2,5H3/b12-11-,15-13+,19-18+
InChIKeyXGRXLZCEUMTBMB-ZMBACTBMSA-N
MW302.49 g/mol
LogP6.05
Rot. Bonds10

About (4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine

(4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine (PubChem CID 118228846) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is (4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine.

Molecular Properties

Compound Name(4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine
PubChem CID118228846
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name(4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine
SMILESC=C(/C=C\C(=C)/C(C)=N/C=C(\C)CCCCCC)N=C=S
InChIInChI=1S/C18H26N2S/c1-6-7-8-9-10-15(2)13-19-18(5)16(3)11-12-17(4)20-14-21/h11-13H,3-4,6-10H2,1-2,5H3/b12-11-,15-13+,19-18+
InChIKeyXGRXLZCEUMTBMB-ZMBACTBMSA-N
XLogP6.05
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.49
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine?
The IUPAC name of (4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine (CID 118228846) is (4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine.
What is the SMILES notation for (4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine?
The canonical SMILES for (4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine is C=C(/C=C\C(=C)/C(C)=N/C=C(\C)CCCCCC)N=C=S.
What is the InChIKey of (4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine?
The InChIKey is XGRXLZCEUMTBMB-ZMBACTBMSA-N. The full InChI is InChI=1S/C18H26N2S/c1-6-7-8-9-10-15(2)13-19-18(5)16(3)11-12-17(4)20-14-21/h11-13H,3-4,6-10H2,1-2,5H3/b12-11-,15-13+,19-18+.
What are the key properties of (4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine?
(4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine has a molecular weight of 302.49 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-isothiocyanato-3-methylidene-N-[(E)-2-methyloct-1-enyl]hepta-4,6-dien-2-imine is sourced from PubChem (CID 118228846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).