(4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one

C12H18N3OS+ — CID 45045650

IUPAC(4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one
SMILESCC1/C(=C/C=C2\CCCN2C)C(=O)N(C)[N+]1=S
InChIInChI=1S/C12H18N3OS/c1-9-11(12(16)14(3)15(9)17)7-6-10-5-4-8-13(10)2/h6-7,9H,4-5,8H2,1-3H3/q+1/b10-6+,11-7-
InChIKeySAONRIMITKYUQT-QZTBCQRESA-N
MW252.36 g/mol
LogP1.04
Rot. Bonds1

About (4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one

(4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one (PubChem CID 45045650) has the molecular formula C12H18N3OS+ and a molecular weight of 252.36 g/mol. Its IUPAC name is (4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one.

Molecular Properties

Compound Name(4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one
PubChem CID45045650
Molecular FormulaC12H18N3OS+
Molecular Weight252.36 g/mol
Exact Mass252.12
IUPAC Name(4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one
SMILESCC1/C(=C/C=C2\CCCN2C)C(=O)N(C)[N+]1=S
InChIInChI=1S/C12H18N3OS/c1-9-11(12(16)14(3)15(9)17)7-6-10-5-4-8-13(10)2/h6-7,9H,4-5,8H2,1-3H3/q+1/b10-6+,11-7-
InChIKeySAONRIMITKYUQT-QZTBCQRESA-N
XLogP1.04
TPSA26.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(1-methylpyrrolidin-2-ylidene)acetaldehyde
CID 45092485
(5Z)-3-methyl-5-[(2Z)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
CID 7261245
ethane;(Z)-(1-methylpyrrolidin-2-ylidene)methanol
CID 142164978
methanethiol;1-methylpyrrolidin-2-one
CID 174894965
diethyl 2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanedioate
CID 130327972
ethane;methane;1-methylpyrrolidine;1-methylpyrrolidin-2-one
CID 161083681
N,N'-diethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]propanediamide
CID 130327937
methyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)acetate
CID 74890594
1-methylpyrrolidin-2-one;oxetane
CID 170438379
4-hydroxy-2,5-bis[(1-methylpyrrolidin-2-ylidene)methyl]cyclopent-4-ene-1,3-dione
CID 59887623
N-cyclohexyl-N-methylcyclohexanamine;1-methylpyrrolidin-2-one
CID 131739968
1-methylpyrrolidin-2-one;prop-2-enenitrile
CID 175577186

Frequently Asked Questions

What is the IUPAC name of (4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one?
The IUPAC name of (4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one (CID 45045650) is (4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one.
What is the SMILES notation for (4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one?
The canonical SMILES for (4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one is CC1/C(=C/C=C2\CCCN2C)C(=O)N(C)[N+]1=S.
What is the InChIKey of (4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one?
The InChIKey is SAONRIMITKYUQT-QZTBCQRESA-N. The full InChI is InChI=1S/C12H18N3OS/c1-9-11(12(16)14(3)15(9)17)7-6-10-5-4-8-13(10)2/h6-7,9H,4-5,8H2,1-3H3/q+1/b10-6+,11-7-.
What are the key properties of (4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one?
(4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one has a molecular weight of 252.36 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2,5-dimethyl-4-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1-sulfanylidenepyrazolidin-1-ium-3-one is sourced from PubChem (CID 45045650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).