2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile

C18H16N2O2S — CID 72579713

IUPAC2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(CCCC)S(=O)(=O)C(c2ccccc2)=C1
InChIInChI=1S/C18H16N2O2S/c1-3-4-10-16-11-15(17(13-19)20-2)12-18(23(16,21)22)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10H2,1H3
InChIKeyFFRQKTLJMRNLJS-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.23
Rot. Bonds4

About 2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile

2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile (PubChem CID 72579713) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile
PubChem CID72579713
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(CCCC)S(=O)(=O)C(c2ccccc2)=C1
InChIInChI=1S/C18H16N2O2S/c1-3-4-10-16-11-15(17(13-19)20-2)12-18(23(16,21)22)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10H2,1H3
InChIKeyFFRQKTLJMRNLJS-UHFFFAOYSA-N
XLogP4.23
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1'-biphenyl;pentanenitrile
CID 161141924
(2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 140737466
1,3-dibutyl-2-phenylbenzene
CID 15421912
1-butyl-2-phenylbenzene;dihydroxy(oxo)phosphanium
CID 174532098
4-butyl-3-chloro-6-phenylpyridazine
CID 140576046
butylbenzene;carbonic acid
CID 158278492
3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid
CID 91325897
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
1,1'-biphenyl;hexadecane
CID 173308514
(2-butyl-6-phenylphenyl) thiocyanate
CID 141095139
2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056054
CID 66654402
CID 66654402

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile?
The IUPAC name of 2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile (CID 72579713) is 2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile.
What is the SMILES notation for 2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile?
The canonical SMILES for 2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(CCCC)S(=O)(=O)C(c2ccccc2)=C1.
What is the InChIKey of 2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile?
The InChIKey is FFRQKTLJMRNLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-3-4-10-16-11-15(17(13-19)20-2)12-18(23(16,21)22)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10H2,1H3.
What are the key properties of 2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile?
2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile has a molecular weight of 324.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile is sourced from PubChem (CID 72579713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).