ethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene

C18H31NS — CID 143082438

IUPACethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene
SMILESC=CC.C=Cc1[nH]c(C)cc(=S)c1/C=C\C.CC.CC
InChIInChI=1S/C11H13NS.C3H6.2C2H6/c1-4-6-9-10(5-2)12-8(3)7-11(9)13;1-3-2;2*1-2/h4-7H,2H2,1,3H3,(H,12,13);3H,1H2,2H3;2*1-2H3/b6-4-;;;
InChIKeyNKEAOVNLOUZGEG-UVOCCRBZSA-N
MW293.52 g/mol
LogP6.97
Rot. Bonds2

About ethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene

ethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene (PubChem CID 143082438) has the molecular formula C18H31NS and a molecular weight of 293.52 g/mol. Its IUPAC name is ethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene.

Molecular Properties

Compound Nameethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene
PubChem CID143082438
Molecular FormulaC18H31NS
Molecular Weight293.52 g/mol
Exact Mass293.22
IUPAC Nameethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene
SMILESC=CC.C=Cc1[nH]c(C)cc(=S)c1/C=C\C.CC.CC
InChIInChI=1S/C11H13NS.C3H6.2C2H6/c1-4-6-9-10(5-2)12-8(3)7-11(9)13;1-3-2;2*1-2/h4-7H,2H2,1,3H3,(H,12,13);3H,1H2,2H3;2*1-2H3/b6-4-;;;
InChIKeyNKEAOVNLOUZGEG-UVOCCRBZSA-N
XLogP6.97
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene?
The IUPAC name of ethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene (CID 143082438) is ethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene.
What is the SMILES notation for ethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene?
The canonical SMILES for ethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene is C=CC.C=Cc1[nH]c(C)cc(=S)c1/C=C\C.CC.CC.
What is the InChIKey of ethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene?
The InChIKey is NKEAOVNLOUZGEG-UVOCCRBZSA-N. The full InChI is InChI=1S/C11H13NS.C3H6.2C2H6/c1-4-6-9-10(5-2)12-8(3)7-11(9)13;1-3-2;2*1-2/h4-7H,2H2,1,3H3,(H,12,13);3H,1H2,2H3;2*1-2H3/b6-4-;;;.
What are the key properties of ethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene?
ethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene has a molecular weight of 293.52 g/mol, XLogP of 6.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethenyl-6-methyl-3-[(Z)-prop-1-enyl]-1H-pyridine-4-thione;prop-1-ene is sourced from PubChem (CID 143082438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).