1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione

C17H13N5S — CID 172967067

IUPAC1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione
SMILESS=C1CN=C(c2ccncc2)N1/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C17H13N5S/c23-16-11-20-17(12-5-7-18-8-6-12)22(16)21-10-13-9-19-15-4-2-1-3-14(13)15/h1-10,19H,11H2/b21-10+
InChIKeyDIXHJUFCNLIYJJ-UFFVCSGVSA-N
MW319.39 g/mol
LogP2.99
Rot. Bonds3

About 1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione

1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione (PubChem CID 172967067) has the molecular formula C17H13N5S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione.

Molecular Properties

Compound Name1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione
PubChem CID172967067
Molecular FormulaC17H13N5S
Molecular Weight319.39 g/mol
Exact Mass319.09
IUPAC Name1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione
SMILESS=C1CN=C(c2ccncc2)N1/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C17H13N5S/c23-16-11-20-17(12-5-7-18-8-6-12)22(16)21-10-13-9-19-15-4-2-1-3-14(13)15/h1-10,19H,11H2/b21-10+
InChIKeyDIXHJUFCNLIYJJ-UFFVCSGVSA-N
XLogP2.99
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1H-indol-3-yl)-N-piperidin-1-ylmethanimine
CID 135675955
(E)-1-(1H-indol-3-yl)-N-(1,2,4-triazol-1-yl)methanimine
CID 135614731
(E)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1H-indol-3-yl)methanimine
CID 135558233
3-pyridin-4-yl-1H-indole
CID 159430533
N-(1H-indol-3-ylmethylideneamino)pyridine-4-carboxamide
CID 5488
(1R,2S,6S,7S)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135880730
(1S,2R,6S,7R)-4-[(Z)-1H-indol-3-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136672603
(15S,19S)-17-[(Z)-1H-indol-3-ylmethylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137126786
(15R,19R)-17-[(Z)-1H-indol-3-ylmethylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137126785
3-(4-chlorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135684599
3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733387
(1R,2S,6S,7R)-4-[(Z)-1H-indol-3-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 137030284

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione?
The IUPAC name of 1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione (CID 172967067) is 1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione.
What is the SMILES notation for 1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione?
The canonical SMILES for 1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione is S=C1CN=C(c2ccncc2)N1/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of 1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione?
The InChIKey is DIXHJUFCNLIYJJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H13N5S/c23-16-11-20-17(12-5-7-18-8-6-12)22(16)21-10-13-9-19-15-4-2-1-3-14(13)15/h1-10,19H,11H2/b21-10+.
What are the key properties of 1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione?
1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione has a molecular weight of 319.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-4-yl-4H-imidazole-5-thione is sourced from PubChem (CID 172967067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).