methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate

C21H25N7OS2 — CID 70677178

IUPACmethyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate
SMILESCSC(=S)/N=C(C(\C#N)=N/Nc1c(C)n(C)n(-c2ccccc2)c1=O)/N1CCCCC1
InChIInChI=1S/C21H25N7OS2/c1-15-18(20(29)28(26(15)2)16-10-6-4-7-11-16)25-24-17(14-22)19(23-21(30)31-3)27-12-8-5-9-13-27/h4,6-7,10-11,25H,5,8-9,12-13H2,1-3H3/b23-19+,24-17-
InChIKeyFSNHJSZVSDQUTI-SOSXSPFWSA-N
MW455.61 g/mol
LogP3.31
Rot. Bonds4

About methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate

methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate (PubChem CID 70677178) has the molecular formula C21H25N7OS2 and a molecular weight of 455.61 g/mol. Its IUPAC name is methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate.

Molecular Properties

Compound Namemethyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate
PubChem CID70677178
Molecular FormulaC21H25N7OS2
Molecular Weight455.61 g/mol
Exact Mass455.16
IUPAC Namemethyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate
SMILESCSC(=S)/N=C(C(\C#N)=N/Nc1c(C)n(C)n(-c2ccccc2)c1=O)/N1CCCCC1
InChIInChI=1S/C21H25N7OS2/c1-15-18(20(29)28(26(15)2)16-10-6-4-7-11-16)25-24-17(14-22)19(23-21(30)31-3)27-12-8-5-9-13-27/h4,6-7,10-11,25H,5,8-9,12-13H2,1-3H3/b23-19+,24-17-
InChIKeyFSNHJSZVSDQUTI-SOSXSPFWSA-N
XLogP3.31
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
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Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate?
The IUPAC name of methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate (CID 70677178) is methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate.
What is the SMILES notation for methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate?
The canonical SMILES for methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate is CSC(=S)/N=C(C(\C#N)=N/Nc1c(C)n(C)n(-c2ccccc2)c1=O)/N1CCCCC1.
What is the InChIKey of methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate?
The InChIKey is FSNHJSZVSDQUTI-SOSXSPFWSA-N. The full InChI is InChI=1S/C21H25N7OS2/c1-15-18(20(29)28(26(15)2)16-10-6-4-7-11-16)25-24-17(14-22)19(23-21(30)31-3)27-12-8-5-9-13-27/h4,6-7,10-11,25H,5,8-9,12-13H2,1-3H3/b23-19+,24-17-.
What are the key properties of methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate?
methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate has a molecular weight of 455.61 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE)-N-[(2Z)-2-cyano-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hydrazinylidene]-1-piperidin-1-ylethylidene]carbamodithioate is sourced from PubChem (CID 70677178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).