phenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate

C18H20N2S2 — CID 44890661

IUPACphenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate
SMILESCCCCN/C(=C\C(=S)Sc1ccccc1)c1ccncc1
InChIInChI=1S/C18H20N2S2/c1-2-3-11-20-17(15-9-12-19-13-10-15)14-18(21)22-16-7-5-4-6-8-16/h4-10,12-14,20H,2-3,11H2,1H3/b17-14-
InChIKeyQYXKUNHSLMNOND-VKAVYKQESA-N
MW328.51 g/mol
LogP4.93
Rot. Bonds7

About phenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate

phenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate (PubChem CID 44890661) has the molecular formula C18H20N2S2 and a molecular weight of 328.51 g/mol. Its IUPAC name is phenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate.

Molecular Properties

Compound Namephenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate
PubChem CID44890661
Molecular FormulaC18H20N2S2
Molecular Weight328.51 g/mol
Exact Mass328.11
IUPAC Namephenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate
SMILESCCCCN/C(=C\C(=S)Sc1ccccc1)c1ccncc1
InChIInChI=1S/C18H20N2S2/c1-2-3-11-20-17(15-9-12-19-13-10-15)14-18(21)22-16-7-5-4-6-8-16/h4-10,12-14,20H,2-3,11H2,1H3/b17-14-
InChIKeyQYXKUNHSLMNOND-VKAVYKQESA-N
XLogP4.93
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1,2-diphenylethenyl]butan-1-amine
CID 143156717
N-butylpyridine-4-carboxamide
CID 5030535
N-pentylpyridine-4-carboxamide
CID 2307296
N-hexylpyridine-4-carboxamide
CID 3423732
(E)-3-(ethylamino)-1-phenyl-3-phenylsulfanylprop-2-ene-1-thione
CID 11808713
N-[(E)-2-cyclohexa-1,3-dien-1-yl-1-phenylethenyl]butan-1-amine
CID 143156718
(Z)-1-(butylamino)-2-phenylethenol
CID 134892949
3-butyl-1-methyl-1-phenylthiourea
CID 23446602
N-butylbutan-1-amine;pyridine
CID 163678267
S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate
CID 177091785
N-(phenylsulfanylmethyl)butan-1-amine;hydrochloride
CID 13159319
1-(butylamino)-2-pyridin-3-ylethenol
CID 71416550

Frequently Asked Questions

What is the IUPAC name of phenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate?
The IUPAC name of phenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate (CID 44890661) is phenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate.
What is the SMILES notation for phenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate?
The canonical SMILES for phenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate is CCCCN/C(=C\C(=S)Sc1ccccc1)c1ccncc1.
What is the InChIKey of phenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate?
The InChIKey is QYXKUNHSLMNOND-VKAVYKQESA-N. The full InChI is InChI=1S/C18H20N2S2/c1-2-3-11-20-17(15-9-12-19-13-10-15)14-18(21)22-16-7-5-4-6-8-16/h4-10,12-14,20H,2-3,11H2,1H3/b17-14-.
What are the key properties of phenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate?
phenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate has a molecular weight of 328.51 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate is sourced from PubChem (CID 44890661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).