3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile

C20H15Cl2N5S — CID 135591401

IUPAC3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(C2=NN/C(=N/c3ccc(Cl)cc3Cl)SC2)c2ccccc21
InChIInChI=1S/C20H15Cl2N5S/c21-13-6-7-17(16(22)10-13)24-20-26-25-18(12-28-20)15-11-27(9-3-8-23)19-5-2-1-4-14(15)19/h1-2,4-7,10-11H,3,9,12H2,(H,24,26)
InChIKeyQBGCCKOZTJQMGK-UHFFFAOYSA-N
MW428.35 g/mol
LogP5.59
Rot. Bonds4

About 3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile

3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile (PubChem CID 135591401) has the molecular formula C20H15Cl2N5S and a molecular weight of 428.35 g/mol. Its IUPAC name is 3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile
PubChem CID135591401
Molecular FormulaC20H15Cl2N5S
Molecular Weight428.35 g/mol
Exact Mass427.04
IUPAC Name3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(C2=NN/C(=N/c3ccc(Cl)cc3Cl)SC2)c2ccccc21
InChIInChI=1S/C20H15Cl2N5S/c21-13-6-7-17(16(22)10-13)24-20-26-25-18(12-28-20)15-11-27(9-3-8-23)19-5-2-1-4-14(15)19/h1-2,4-7,10-11H,3,9,12H2,(H,24,26)
InChIKeyQBGCCKOZTJQMGK-UHFFFAOYSA-N
XLogP5.59
TPSA65.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.35
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile (CID 135591401) is 3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile is N#CCCn1cc(C2=NN/C(=N/c3ccc(Cl)cc3Cl)SC2)c2ccccc21.
What is the InChIKey of 3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile?
The InChIKey is QBGCCKOZTJQMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5S/c21-13-6-7-17(16(22)10-13)24-20-26-25-18(12-28-20)15-11-27(9-3-8-23)19-5-2-1-4-14(15)19/h1-2,4-7,10-11H,3,9,12H2,(H,24,26).
What are the key properties of 3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile?
3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile has a molecular weight of 428.35 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,4-dichlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]indol-1-yl]propanenitrile is sourced from PubChem (CID 135591401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).