N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide

C15H19N5OS — CID 6862341

IUPACN-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
SMILESCCn1nc(C)c(/C=N/NC(=O)CSc2ccccn2)c1C
InChIInChI=1S/C15H19N5OS/c1-4-20-12(3)13(11(2)19-20)9-17-18-14(21)10-22-15-7-5-6-8-16-15/h5-9H,4,10H2,1-3H3,(H,18,21)/b17-9+
InChIKeyYDHGYWTWVMSZDV-RQZCQDPDSA-N
MW317.42 g/mol
LogP2.16
Rot. Bonds6

About N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide

N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide (PubChem CID 6862341) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
PubChem CID6862341
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC NameN-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
SMILESCCn1nc(C)c(/C=N/NC(=O)CSc2ccccn2)c1C
InChIInChI=1S/C15H19N5OS/c1-4-20-12(3)13(11(2)19-20)9-17-18-14(21)10-22-15-7-5-6-8-16-15/h5-9H,4,10H2,1-3H3,(H,18,21)/b17-9+
InChIKeyYDHGYWTWVMSZDV-RQZCQDPDSA-N
XLogP2.16
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-2-(pyridin-2-ylsulfanyl)acetohydrazide
CID 6867577
2-(6-Pyridin-4-ylpyridazin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 7162441
N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6884677
N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]-2-(pyridin-2-ylsulfanyl)acetohydrazide
CID 9597956
2-(6-Pyridin-3-ylpyridazin-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 7207376
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 17438457
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-5-(trifluoromethyl)pyridine
CID 2745213
1-[3,5-Dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]ethanone
CID 2745226
Cyclopropyl-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone
CID 2745227
N'-[(2E,3E)-4-phenylbut-3-en-2-ylidene]-2-(pyridin-2-ylsulfanyl)acetohydrazide
CID 9620743
2-ethylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyridine-4-carboxamide
CID 51092385
1-(6-Ethylsulfanyl-3-pyridinyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53574662

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide (CID 6862341) is N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide is CCn1nc(C)c(/C=N/NC(=O)CSc2ccccn2)c1C.
What is the InChIKey of N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is YDHGYWTWVMSZDV-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-4-20-12(3)13(11(2)19-20)9-17-18-14(21)10-22-15-7-5-6-8-16-15/h5-9H,4,10H2,1-3H3,(H,18,21)/b17-9+.
What are the key properties of N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide?
N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 317.42 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 6862341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).