(Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione

C17H25NS — CID 143666018

IUPAC(Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione
SMILESC=C(C)/C=C(\C=C/C/C(C)=N/C(=C\C)C(C)=S)CC
InChIInChI=1S/C17H25NS/c1-7-16(12-13(3)4)11-9-10-14(5)18-17(8-2)15(6)19/h8-9,11-12H,3,7,10H2,1-2,4-6H3/b11-9-,16-12-,17-8-,18-14+
InChIKeyFWDFLDBXJFPLOK-BDCYWCIOSA-N
MW275.46 g/mol
LogP5.60
Rot. Bonds7

About (Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione

(Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione (PubChem CID 143666018) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is (Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione.

Molecular Properties

Compound Name(Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione
PubChem CID143666018
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC Name(Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione
SMILESC=C(C)/C=C(\C=C/C/C(C)=N/C(=C\C)C(C)=S)CC
InChIInChI=1S/C17H25NS/c1-7-16(12-13(3)4)11-9-10-14(5)18-17(8-2)15(6)19/h8-9,11-12H,3,7,10H2,1-2,4-6H3/b11-9-,16-12-,17-8-,18-14+
InChIKeyFWDFLDBXJFPLOK-BDCYWCIOSA-N
XLogP5.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.46
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione with MolForge

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Launch Full Analysis

Related Compounds

(4E,6Z)-4-(propan-2-ylideneamino)nona-4,6,8-triene-2-thione
CID 88985577
(3E,5Z)-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine
CID 121372118
(Z)-N-[(3E)-5-ethylidene-3-methylocta-1,3,6-trien-2-yl]hex-4-en-3-imine
CID 123293045
N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine
CID 123374748
N-[(6Z)-4-methyl-7-(methylideneamino)octa-4,6-dien-3-ylidene]ethanethioamide
CID 123553623
(Z,3E)-N-[(Z)-but-2-en-2-yl]-3-ethylidenehex-4-en-2-imine
CID 126636586
(3E)-N-[(3Z)-penta-1,3-dien-3-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine
CID 126661347
(Z)-3-methylidene-N-[(3Z)-penta-1,3-dien-3-yl]hex-4-en-2-imine
CID 126661612
(3E)-5-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-imine
CID 126661659
(E)-5-methylidene-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]-3-[(Z)-prop-1-enyl]hept-3-en-2-imine
CID 126661770
(3E,5Z)-3-ethenyl-5-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-imine
CID 126661905
(E)-3-ethenyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]pent-3-en-2-imine
CID 126661925

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione?
The IUPAC name of (Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione (CID 143666018) is (Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione.
What is the SMILES notation for (Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione?
The canonical SMILES for (Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione is C=C(C)/C=C(\C=C/C/C(C)=N/C(=C\C)C(C)=S)CC.
What is the InChIKey of (Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione?
The InChIKey is FWDFLDBXJFPLOK-BDCYWCIOSA-N. The full InChI is InChI=1S/C17H25NS/c1-7-16(12-13(3)4)11-9-10-14(5)18-17(8-2)15(6)19/h8-9,11-12H,3,7,10H2,1-2,4-6H3/b11-9-,16-12-,17-8-,18-14+.
What are the key properties of (Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione?
(Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione has a molecular weight of 275.46 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[(4Z,6Z)-6-ethyl-8-methylnona-4,6,8-trien-2-ylidene]amino]pent-3-ene-2-thione is sourced from PubChem (CID 143666018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).