(3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine

C12H16N2S — CID 123670132

IUPAC(3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine
SMILES[H]/N=C(C)/C=C\C(=C)SC(=C)/C=C\C(C)=N\[H]
InChIInChI=1S/C12H16N2S/c1-9(13)5-7-11(3)15-12(4)8-6-10(2)14/h5-8,13-14H,3-4H2,1-2H3/b7-5-,8-6-,13-9+,14-10+
InChIKeyICGHWVAFZJPHLP-HRFZYNDSSA-N
MW220.34 g/mol
LogP3.94
Rot. Bonds6

About (3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine

(3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine (PubChem CID 123670132) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is (3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine
PubChem CID123670132
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name(3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine
SMILES[H]/N=C(C)/C=C\C(=C)SC(=C)/C=C\C(C)=N\[H]
InChIInChI=1S/C12H16N2S/c1-9(13)5-7-11(3)15-12(4)8-6-10(2)14/h5-8,13-14H,3-4H2,1-2H3/b7-5-,8-6-,13-9+,14-10+
InChIKeyICGHWVAFZJPHLP-HRFZYNDSSA-N
XLogP3.94
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine with MolForge

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Related Compounds

(4-Fluoro-3-iminohepta-1,4,6-trien-2-yl) ethanimidothioate
CID 123567967
(3Z,6E,8Z,10Z)-3-methylsulfanyldodeca-3,6,8,10-tetraen-5-imine
CID 88578737
(3E)-3-ethylsulfanylhexa-3,5-dien-2-imine
CID 91374063
4-Propan-2-ylsulfanylcyclohexa-3,5-diene-1,2-diimine
CID 129215720
4-Prop-2-enylsulfanylcyclohexa-3,5-diene-1,2-diimine
CID 129215758
(6-Imino-3-prop-2-enylsulfanylcyclohexa-2,4-dien-1-ylidene)azanium
CID 164080585
(3Z)-5-methylsulfanylhexa-3,5-dien-2-imine
CID 166855206
2-Methylsulfanylcyclohepta-2,4,6-trien-1-imine
CID 85565681
4-Butylsulfanylcyclohexa-3,5-diene-1,2-diimine
CID 145566062

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine?
The IUPAC name of (3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine (CID 123670132) is (3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine.
What is the SMILES notation for (3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine?
The canonical SMILES for (3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine is [H]/N=C(C)/C=C\C(=C)SC(=C)/C=C\C(C)=N\[H].
What is the InChIKey of (3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine?
The InChIKey is ICGHWVAFZJPHLP-HRFZYNDSSA-N. The full InChI is InChI=1S/C12H16N2S/c1-9(13)5-7-11(3)15-12(4)8-6-10(2)14/h5-8,13-14H,3-4H2,1-2H3/b7-5-,8-6-,13-9+,14-10+.
What are the key properties of (3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine?
(3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine has a molecular weight of 220.34 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[(3Z)-5-iminohexa-1,3-dien-2-yl]sulfanylhexa-3,5-dien-2-imine is sourced from PubChem (CID 123670132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).