[(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate

C15H23N3OS — CID 135129842

IUPAC[(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate
SMILESC/C=C\C=C(C)/C(NC(=O)CN(C)CC)=C(\C)SC#N
InChIInChI=1S/C15H23N3OS/c1-6-8-9-12(3)15(13(4)20-11-16)17-14(19)10-18(5)7-2/h6,8-9H,7,10H2,1-5H3,(H,17,19)/b8-6-,12-9-,15-13-
InChIKeyCRSUBNKLSSRVDN-LAXNJWSQSA-N
MW293.44 g/mol
LogP3.02
Rot. Bonds7

About [(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate

[(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate (PubChem CID 135129842) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is [(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate.

Molecular Properties

Compound Name[(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate
PubChem CID135129842
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name[(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate
SMILESC/C=C\C=C(C)/C(NC(=O)CN(C)CC)=C(\C)SC#N
InChIInChI=1S/C15H23N3OS/c1-6-8-9-12(3)15(13(4)20-11-16)17-14(19)10-18(5)7-2/h6,8-9H,7,10H2,1-5H3,(H,17,19)/b8-6-,12-9-,15-13-
InChIKeyCRSUBNKLSSRVDN-LAXNJWSQSA-N
XLogP3.02
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate?
The IUPAC name of [(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate (CID 135129842) is [(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate.
What is the SMILES notation for [(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate?
The canonical SMILES for [(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate is C/C=C\C=C(C)/C(NC(=O)CN(C)CC)=C(\C)SC#N.
What is the InChIKey of [(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate?
The InChIKey is CRSUBNKLSSRVDN-LAXNJWSQSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-6-8-9-12(3)15(13(4)20-11-16)17-14(19)10-18(5)7-2/h6,8-9H,7,10H2,1-5H3,(H,17,19)/b8-6-,12-9-,15-13-.
What are the key properties of [(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate?
[(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate has a molecular weight of 293.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4Z,6Z)-3-[[2-[ethyl(methyl)amino]acetyl]amino]-4-methylocta-2,4,6-trien-2-yl] thiocyanate is sourced from PubChem (CID 135129842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).