N-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide

C12H18N2S — CID 123553623

IUPACN-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide
SMILESC=N/C(C)=C\C=C(C)/C(CC)=N/C(C)=S
InChIInChI=1S/C12H18N2S/c1-6-12(14-11(4)15)9(2)7-8-10(3)13-5/h7-8H,5-6H2,1-4H3/b9-7?,10-8-,14-12+
InChIKeyQSZYYYJIGNSEAJ-ULVNLOIBSA-N
MW222.36 g/mol
LogP3.74
Rot. Bonds4

About N-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide

N-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide (PubChem CID 123553623) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is N-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide.

Molecular Properties

Compound NameN-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide
PubChem CID123553623
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC NameN-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide
SMILESC=N/C(C)=C\C=C(C)/C(CC)=N/C(C)=S
InChIInChI=1S/C12H18N2S/c1-6-12(14-11(4)15)9(2)7-8-10(3)13-5/h7-8H,5-6H2,1-4H3/b9-7?,10-8-,14-12+
InChIKeyQSZYYYJIGNSEAJ-ULVNLOIBSA-N
XLogP3.74
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 N-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide?
The IUPAC name of N-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide (CID 123553623) is N-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide.
What is the SMILES notation for N-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide?
The canonical SMILES for N-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide is C=N/C(C)=C\C=C(C)/C(CC)=N/C(C)=S.
What is the InChIKey of N-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide?
The InChIKey is QSZYYYJIGNSEAJ-ULVNLOIBSA-N. The full InChI is InChI=1S/C12H18N2S/c1-6-12(14-11(4)15)9(2)7-8-10(3)13-5/h7-8H,5-6H2,1-4H3/b9-7?,10-8-,14-12+.
What are the key properties of N-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide?
N-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide has a molecular weight of 222.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide is sourced from PubChem (CID 123553623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).