2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile

C16H16N2OS — CID 87655437

IUPAC2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile
SMILESCCCON=C1C=CC(=C(C#N)c2ccccc2C)S1
InChIInChI=1S/C16H16N2OS/c1-3-10-19-18-16-9-8-15(20-16)14(11-17)13-7-5-4-6-12(13)2/h4-9H,3,10H2,1-2H3
InChIKeyUPJVNCQXPGIRKN-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.27
Rot. Bonds4

About 2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile

2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile (PubChem CID 87655437) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile
PubChem CID87655437
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile
SMILESCCCON=C1C=CC(=C(C#N)c2ccccc2C)S1
InChIInChI=1S/C16H16N2OS/c1-3-10-19-18-16-9-8-15(20-16)14(11-17)13-7-5-4-6-12(13)2/h4-9H,3,10H2,1-2H3
InChIKeyUPJVNCQXPGIRKN-UHFFFAOYSA-N
XLogP4.27
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate
CID 123801392
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate
CID 175391148
[(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 22184215
[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate
CID 89050341
[4-[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 160575874
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 59115147
[(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate
CID 22608960
[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 87399461
(2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile
CID 144815491
[[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 88579043
[[5-[cyano-(4-propylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 173271404
[4-[[5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 91343407

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile?
The IUPAC name of 2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile (CID 87655437) is 2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile.
What is the SMILES notation for 2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile?
The canonical SMILES for 2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile is CCCON=C1C=CC(=C(C#N)c2ccccc2C)S1.
What is the InChIKey of 2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile?
The InChIKey is UPJVNCQXPGIRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-3-10-19-18-16-9-8-15(20-16)14(11-17)13-7-5-4-6-12(13)2/h4-9H,3,10H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile?
2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile has a molecular weight of 284.38 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile is sourced from PubChem (CID 87655437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).