6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one

C18H19N3O2S — CID 3496408

IUPAC6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
SMILESCCCCC1SC(N=Cc2c(O)ccc3ccccc23)=NNC1=O
InChIInChI=1S/C18H19N3O2S/c1-2-3-8-16-17(23)20-21-18(24-16)19-11-14-13-7-5-4-6-12(13)9-10-15(14)22/h4-7,9-11,16,22H,2-3,8H2,1H3,(H,20,23)
InChIKeyMLCIMQAHRMXRFR-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.66
Rot. Bonds4

About 6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one

6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one (PubChem CID 3496408) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one.

Molecular Properties

Compound Name6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
PubChem CID3496408
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
SMILESCCCCC1SC(N=Cc2c(O)ccc3ccccc23)=NNC1=O
InChIInChI=1S/C18H19N3O2S/c1-2-3-8-16-17(23)20-21-18(24-16)19-11-14-13-7-5-4-6-12(13)9-10-15(14)22/h4-7,9-11,16,22H,2-3,8H2,1H3,(H,20,23)
InChIKeyMLCIMQAHRMXRFR-UHFFFAOYSA-N
XLogP3.66
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
The IUPAC name of 6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one (CID 3496408) is 6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one.
What is the SMILES notation for 6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
The canonical SMILES for 6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one is CCCCC1SC(N=Cc2c(O)ccc3ccccc23)=NNC1=O.
What is the InChIKey of 6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
The InChIKey is MLCIMQAHRMXRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-2-3-8-16-17(23)20-21-18(24-16)19-11-14-13-7-5-4-6-12(13)9-10-15(14)22/h4-7,9-11,16,22H,2-3,8H2,1H3,(H,20,23).
What are the key properties of 6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one?
6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one has a molecular weight of 341.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4H-1,3,4-thiadiazin-5-one is sourced from PubChem (CID 3496408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).