(1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde

C20H18F3N3O2S — CID 173397033

IUPAC(1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde
SMILESO=C(S)N=c1ccn(C2C=CCC=C2)nc1.O=CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11N3OS.C9H7F3O/c15-11(16)13-9-6-7-14(12-8-9)10-4-2-1-3-5-10;10-9(11,12)8-3-1-2-7(6-8)4-5-13/h2-8,10H,1H2,(H,15,16);1-3,5-6H,4H2
InChIKeyJRXQUSWPXRGWGU-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.34
Rot. Bonds3

About (1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde

(1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde (PubChem CID 173397033) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is (1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name(1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde
PubChem CID173397033
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name(1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde
SMILESO=C(S)N=c1ccn(C2C=CCC=C2)nc1.O=CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11N3OS.C9H7F3O/c15-11(16)13-9-6-7-14(12-8-9)10-4-2-1-3-5-10;10-9(11,12)8-3-1-2-7(6-8)4-5-13/h2-8,10H,1H2,(H,15,16);1-3,5-6H,4H2
InChIKeyJRXQUSWPXRGWGU-UHFFFAOYSA-N
XLogP4.34
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde?
The IUPAC name of (1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde (CID 173397033) is (1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde.
What is the SMILES notation for (1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde?
The canonical SMILES for (1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde is O=C(S)N=c1ccn(C2C=CCC=C2)nc1.O=CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde?
The InChIKey is JRXQUSWPXRGWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS.C9H7F3O/c15-11(16)13-9-6-7-14(12-8-9)10-4-2-1-3-5-10;10-9(11,12)8-3-1-2-7(6-8)4-5-13/h2-8,10H,1H2,(H,15,16);1-3,5-6H,4H2.
What are the key properties of (1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde?
(1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde has a molecular weight of 421.44 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexa-2,5-dien-1-ylpyridazin-4-ylidene)carbamothioic S-acid;2-[3-(trifluoromethyl)phenyl]acetaldehyde is sourced from PubChem (CID 173397033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).