(3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione

C13H13NOS — CID 6188101

IUPAC(3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione
SMILESCN(C)/C=C1\C=C(c2ccccc2)OC1=S
InChIInChI=1S/C13H13NOS/c1-14(2)9-11-8-12(15-13(11)16)10-6-4-3-5-7-10/h3-9H,1-2H3/b11-9+
InChIKeyNHFINFWNFIOYBG-PKNBQFBNSA-N
MW231.32 g/mol
LogP2.83
Rot. Bonds2

About (3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione

(3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione (PubChem CID 6188101) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is (3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione.

Molecular Properties

Compound Name(3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione
PubChem CID6188101
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name(3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione
SMILESCN(C)/C=C1\C=C(c2ccccc2)OC1=S
InChIInChI=1S/C13H13NOS/c1-14(2)9-11-8-12(15-13(11)16)10-6-4-3-5-7-10/h3-9H,1-2H3/b11-9+
InChIKeyNHFINFWNFIOYBG-PKNBQFBNSA-N
XLogP2.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione?
The IUPAC name of (3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione (CID 6188101) is (3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione.
What is the SMILES notation for (3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione?
The canonical SMILES for (3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione is CN(C)/C=C1\C=C(c2ccccc2)OC1=S.
What is the InChIKey of (3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione?
The InChIKey is NHFINFWNFIOYBG-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H13NOS/c1-14(2)9-11-8-12(15-13(11)16)10-6-4-3-5-7-10/h3-9H,1-2H3/b11-9+.
What are the key properties of (3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione?
(3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione has a molecular weight of 231.32 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-thione is sourced from PubChem (CID 6188101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).