3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile

C21H17N3S — CID 138566566

IUPAC3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile
SMILESN#Cc1cccc(SNc2cccc(-c3ccc(C4CC4)cn3)c2)c1
InChIInChI=1S/C21H17N3S/c22-13-15-3-1-6-20(11-15)25-24-19-5-2-4-17(12-19)21-10-9-18(14-23-21)16-7-8-16/h1-6,9-12,14,16,24H,7-8H2
InChIKeyGZVVGWPUAPDOCQ-UHFFFAOYSA-N
MW343.46 g/mol
LogP5.62
Rot. Bonds5

About 3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile

3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile (PubChem CID 138566566) has the molecular formula C21H17N3S and a molecular weight of 343.46 g/mol. Its IUPAC name is 3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile.

Molecular Properties

Compound Name3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile
PubChem CID138566566
Molecular FormulaC21H17N3S
Molecular Weight343.46 g/mol
Exact Mass343.11
IUPAC Name3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile
SMILESN#Cc1cccc(SNc2cccc(-c3ccc(C4CC4)cn3)c2)c1
InChIInChI=1S/C21H17N3S/c22-13-15-3-1-6-20(11-15)25-24-19-5-2-4-17(12-19)21-10-9-18(14-23-21)16-7-8-16/h1-6,9-12,14,16,24H,7-8H2
InChIKeyGZVVGWPUAPDOCQ-UHFFFAOYSA-N
XLogP5.62
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.46
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile?
The IUPAC name of 3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile (CID 138566566) is 3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile.
What is the SMILES notation for 3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile?
The canonical SMILES for 3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile is N#Cc1cccc(SNc2cccc(-c3ccc(C4CC4)cn3)c2)c1.
What is the InChIKey of 3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile?
The InChIKey is GZVVGWPUAPDOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3S/c22-13-15-3-1-6-20(11-15)25-24-19-5-2-4-17(12-19)21-10-9-18(14-23-21)16-7-8-16/h1-6,9-12,14,16,24H,7-8H2.
What are the key properties of 3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile?
3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile has a molecular weight of 343.46 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-cyclopropyl-2-pyridinyl)anilino]sulfanylbenzonitrile is sourced from PubChem (CID 138566566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).