formamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol

C16H26N2O2S — CID 143760268

IUPACformamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol
SMILESC/C=C(CC1CCOC(/C=C/C)=C1S)\N=C\CC.NC=O
InChIInChI=1S/C15H23NOS.CH3NO/c1-4-7-14-15(18)12(8-10-17-14)11-13(6-3)16-9-5-2;2-1-3/h4,6-7,9,12,18H,5,8,10-11H2,1-3H3;1H,(H2,2,3)/b7-4+,13-6-,16-9+;
InChIKeyRASMQERAOFGBCS-FVZAFZKXSA-N
MW310.46 g/mol
LogP3.62
Rot. Bonds5

About formamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol

formamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol (PubChem CID 143760268) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is formamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol.

Molecular Properties

Compound Nameformamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol
PubChem CID143760268
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Nameformamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol
SMILESC/C=C(CC1CCOC(/C=C/C)=C1S)\N=C\CC.NC=O
InChIInChI=1S/C15H23NOS.CH3NO/c1-4-7-14-15(18)12(8-10-17-14)11-13(6-3)16-9-5-2;2-1-3/h4,6-7,9,12,18H,5,8,10-11H2,1-3H3;1H,(H2,2,3)/b7-4+,13-6-,16-9+;
InChIKeyRASMQERAOFGBCS-FVZAFZKXSA-N
XLogP3.62
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol?
The IUPAC name of formamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol (CID 143760268) is formamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol.
What is the SMILES notation for formamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol?
The canonical SMILES for formamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol is C/C=C(CC1CCOC(/C=C/C)=C1S)\N=C\CC.NC=O.
What is the InChIKey of formamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol?
The InChIKey is RASMQERAOFGBCS-FVZAFZKXSA-N. The full InChI is InChI=1S/C15H23NOS.CH3NO/c1-4-7-14-15(18)12(8-10-17-14)11-13(6-3)16-9-5-2;2-1-3/h4,6-7,9,12,18H,5,8,10-11H2,1-3H3;1H,(H2,2,3)/b7-4+,13-6-,16-9+;.
What are the key properties of formamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol?
formamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol has a molecular weight of 310.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;6-[(E)-prop-1-enyl]-4-[(Z)-2-(propylideneamino)but-2-enyl]-3,4-dihydro-2H-pyran-5-thiol is sourced from PubChem (CID 143760268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).