2-[(4-butylsulfanylanilino)methylidene]propanedinitrile

C14H15N3S — CID 17380148

IUPAC2-[(4-butylsulfanylanilino)methylidene]propanedinitrile
SMILESCCCCSc1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C14H15N3S/c1-2-3-8-18-14-6-4-13(5-7-14)17-11-12(9-15)10-16/h4-7,11,17H,2-3,8H2,1H3
InChIKeyLVZOXKVRTLTNKX-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.92
Rot. Bonds6

About 2-[(4-butylsulfanylanilino)methylidene]propanedinitrile

2-[(4-butylsulfanylanilino)methylidene]propanedinitrile (PubChem CID 17380148) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[(4-butylsulfanylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-butylsulfanylanilino)methylidene]propanedinitrile
PubChem CID17380148
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-[(4-butylsulfanylanilino)methylidene]propanedinitrile
SMILESCCCCSc1ccc(NC=C(C#N)C#N)cc1
InChIInChI=1S/C14H15N3S/c1-2-3-8-18-14-6-4-13(5-7-14)17-11-12(9-15)10-16/h4-7,11,17H,2-3,8H2,1H3
InChIKeyLVZOXKVRTLTNKX-UHFFFAOYSA-N
XLogP3.92
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylsulfanylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-butylsulfanylanilino)methylidene]propanedinitrile (CID 17380148) is 2-[(4-butylsulfanylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-butylsulfanylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-butylsulfanylanilino)methylidene]propanedinitrile is CCCCSc1ccc(NC=C(C#N)C#N)cc1.
What is the InChIKey of 2-[(4-butylsulfanylanilino)methylidene]propanedinitrile?
The InChIKey is LVZOXKVRTLTNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-2-3-8-18-14-6-4-13(5-7-14)17-11-12(9-15)10-16/h4-7,11,17H,2-3,8H2,1H3.
What are the key properties of 2-[(4-butylsulfanylanilino)methylidene]propanedinitrile?
2-[(4-butylsulfanylanilino)methylidene]propanedinitrile has a molecular weight of 257.36 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylsulfanylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 17380148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).