(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione

C16H13NOS — CID 87276475

IUPAC(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione
SMILESS=C(c1ccccc1)c1coc(C2=CCCC=C2)n1
InChIInChI=1S/C16H13NOS/c19-15(12-7-3-1-4-8-12)14-11-18-16(17-14)13-9-5-2-6-10-13/h1,3-5,7-11H,2,6H2
InChIKeyZOGDLYKXUGPHOI-UHFFFAOYSA-N
MW267.35 g/mol
LogP4.17
Rot. Bonds3

About (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione

(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione (PubChem CID 87276475) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione.

Molecular Properties

Compound Name(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione
PubChem CID87276475
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione
SMILESS=C(c1ccccc1)c1coc(C2=CCCC=C2)n1
InChIInChI=1S/C16H13NOS/c19-15(12-7-3-1-4-8-12)14-11-18-16(17-14)13-9-5-2-6-10-13/h1,3-5,7-11H,2,6H2
InChIKeyZOGDLYKXUGPHOI-UHFFFAOYSA-N
XLogP4.17
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-(3,4,5-trimethoxyphenyl)methanethione
CID 87276459
(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-pyridin-2-ylmethanone
CID 67120361
methyl 2-cyclohexa-1,5-dien-1-yl-1,3-oxazole-4-carboxylate
CID 146462205
3-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)prop-2-enoic acid
CID 67601008
2-(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-1,3-bis(4-methylphenyl)propan-2-ol
CID 146462269
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid
CID 144602933
2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144909896
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 142451993
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazole
CID 123194769
2-cyclohexa-1,5-dien-1-ylpyrimidine
CID 19608834

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione?
The IUPAC name of (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione (CID 87276475) is (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione.
What is the SMILES notation for (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione?
The canonical SMILES for (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione is S=C(c1ccccc1)c1coc(C2=CCCC=C2)n1.
What is the InChIKey of (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione?
The InChIKey is ZOGDLYKXUGPHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS/c19-15(12-7-3-1-4-8-12)14-11-18-16(17-14)13-9-5-2-6-10-13/h1,3-5,7-11H,2,6H2.
What are the key properties of (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione?
(2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione has a molecular weight of 267.35 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexa-1,5-dien-1-yl-1,3-oxazol-4-yl)-phenylmethanethione is sourced from PubChem (CID 87276475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).