(3E)-3-(dimethylaminomethylidene)-5-(4-methylphenyl)furan-2-thione

C14H15NOS — CID 171393744

IUPAC(3E)-3-(dimethylaminomethylidene)-5-(4-methylphenyl)furan-2-thione
SMILESCc1ccc(C2=C/C(=C\N(C)C)C(=S)O2)cc1
InChIInChI=1S/C14H15NOS/c1-10-4-6-11(7-5-10)13-8-12(9-15(2)3)14(17)16-13/h4-9H,1-3H3/b12-9+
InChIKeyYXGGQNPCKUQMAK-FMIVXFBMSA-N
MW245.35 g/mol
LogP3.14
Rot. Bonds2

About (3E)-3-(dimethylaminomethylidene)-5-(4-methylphenyl)furan-2-thione

(3E)-3-(dimethylaminomethylidene)-5-(4-methylphenyl)furan-2-thione (PubChem CID 171393744) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is (3E)-3-(dimethylaminomethylidene)-5-(4-methylphenyl)furan-2-thione.

Molecular Properties

Compound Name(3E)-3-(dimethylaminomethylidene)-5-(4-methylphenyl)furan-2-thione
PubChem CID171393744
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name(3E)-3-(dimethylaminomethylidene)-5-(4-methylphenyl)furan-2-thione
SMILESCc1ccc(C2=C/C(=C\N(C)C)C(=S)O2)cc1
InChIInChI=1S/C14H15NOS/c1-10-4-6-11(7-5-10)13-8-12(9-15(2)3)14(17)16-13/h4-9H,1-3H3/b12-9+
InChIKeyYXGGQNPCKUQMAK-FMIVXFBMSA-N
XLogP3.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.14
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-(4-methylphenyl)furan-2-thione?
The IUPAC name of (3E)-3-(dimethylaminomethylidene)-5-(4-methylphenyl)furan-2-thione (CID 171393744) is (3E)-3-(dimethylaminomethylidene)-5-(4-methylphenyl)furan-2-thione.
What is the SMILES notation for (3E)-3-(dimethylaminomethylidene)-5-(4-methylphenyl)furan-2-thione?
The canonical SMILES for (3E)-3-(dimethylaminomethylidene)-5-(4-methylphenyl)furan-2-thione is Cc1ccc(C2=C/C(=C\N(C)C)C(=S)O2)cc1.
What is the InChIKey of (3E)-3-(dimethylaminomethylidene)-5-(4-methylphenyl)furan-2-thione?
The InChIKey is YXGGQNPCKUQMAK-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H15NOS/c1-10-4-6-11(7-5-10)13-8-12(9-15(2)3)14(17)16-13/h4-9H,1-3H3/b12-9+.
What are the key properties of (3E)-3-(dimethylaminomethylidene)-5-(4-methylphenyl)furan-2-thione?
(3E)-3-(dimethylaminomethylidene)-5-(4-methylphenyl)furan-2-thione has a molecular weight of 245.35 g/mol, XLogP of 3.14, 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-(4-methylphenyl)furan-2-thione is sourced from PubChem (CID 171393744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).