[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine

C19H20N6O2S — CID 141034452

IUPAC[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine
SMILESCC(C)c1nc(C=NN)n(Cc2cccnc2)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N6O2S/c1-13(2)18-19(28-16-7-3-6-15(9-16)25(26)27)24(17(23-18)11-22-20)12-14-5-4-8-21-10-14/h3-11,13H,12,20H2,1-2H3
InChIKeyUWSHVASBBIWCPJ-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.80
Rot. Bonds7

About [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine

[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine (PubChem CID 141034452) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine.

Molecular Properties

Compound Name[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine
PubChem CID141034452
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine
SMILESCC(C)c1nc(C=NN)n(Cc2cccnc2)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N6O2S/c1-13(2)18-19(28-16-7-3-6-15(9-16)25(26)27)24(17(23-18)11-22-20)12-14-5-4-8-21-10-14/h3-11,13H,12,20H2,1-2H3
InChIKeyUWSHVASBBIWCPJ-UHFFFAOYSA-N
XLogP3.80
TPSA112.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine?
The IUPAC name of [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine (CID 141034452) is [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine.
What is the SMILES notation for [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine?
The canonical SMILES for [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine is CC(C)c1nc(C=NN)n(Cc2cccnc2)c1Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine?
The InChIKey is UWSHVASBBIWCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-13(2)18-19(28-16-7-3-6-15(9-16)25(26)27)24(17(23-18)11-22-20)12-14-5-4-8-21-10-14/h3-11,13H,12,20H2,1-2H3.
What are the key properties of [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine?
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine has a molecular weight of 396.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidenehydrazine is sourced from PubChem (CID 141034452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).