(4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol

C14H24FN3S — CID 167222853

IUPAC(4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol
SMILESC/C=C(\C=C(/C=C/F)C(N)CCS)C(=C/NC)/CN
InChIInChI=1S/C14H24FN3S/c1-3-11(13(9-16)10-18-2)8-12(4-6-15)14(17)5-7-19/h3-4,6,8,10,14,18-19H,5,7,9,16-17H2,1-2H3/b6-4+,11-3+,12-8+,13-10+
InChIKeyAZGVALPNMBODPK-MFZQNIHOSA-N
MW285.43 g/mol
LogP2.05
Rot. Bonds8

About (4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol

(4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol (PubChem CID 167222853) has the molecular formula C14H24FN3S and a molecular weight of 285.43 g/mol. Its IUPAC name is (4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol.

Molecular Properties

Compound Name(4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol
PubChem CID167222853
Molecular FormulaC14H24FN3S
Molecular Weight285.43 g/mol
Exact Mass285.17
IUPAC Name(4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol
SMILESC/C=C(\C=C(/C=C/F)C(N)CCS)C(=C/NC)/CN
InChIInChI=1S/C14H24FN3S/c1-3-11(13(9-16)10-18-2)8-12(4-6-15)14(17)5-7-19/h3-4,6,8,10,14,18-19H,5,7,9,16-17H2,1-2H3/b6-4+,11-3+,12-8+,13-10+
InChIKeyAZGVALPNMBODPK-MFZQNIHOSA-N
XLogP2.05
TPSA64.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol?
The IUPAC name of (4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol (CID 167222853) is (4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol.
What is the SMILES notation for (4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol?
The canonical SMILES for (4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol is C/C=C(\C=C(/C=C/F)C(N)CCS)C(=C/NC)/CN.
What is the InChIKey of (4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol?
The InChIKey is AZGVALPNMBODPK-MFZQNIHOSA-N. The full InChI is InChI=1S/C14H24FN3S/c1-3-11(13(9-16)10-18-2)8-12(4-6-15)14(17)5-7-19/h3-4,6,8,10,14,18-19H,5,7,9,16-17H2,1-2H3/b6-4+,11-3+,12-8+,13-10+.
What are the key properties of (4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol?
(4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol has a molecular weight of 285.43 g/mol, XLogP of 2.05, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-3-amino-6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-[(E)-2-fluoroethenyl]octa-4,6-diene-1-thiol is sourced from PubChem (CID 167222853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).