2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide

C17H24N6O3S — CID 8879779

IUPAC2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CSc2nn(C)c(=O)n(C)c2=O)c(C)n1C(C)C
InChIInChI=1S/C17H24N6O3S/c1-10(2)23-11(3)7-13(12(23)4)8-18-19-14(24)9-27-15-16(25)21(5)17(26)22(6)20-15/h7-8,10H,9H2,1-6H3,(H,19,24)/b18-8-
InChIKeySOWQMCZDWWPDQZ-LSCVHKIXSA-N
MW392.49 g/mol
LogP0.72
Rot. Bonds6

About 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide

2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide (PubChem CID 8879779) has the molecular formula C17H24N6O3S and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide
PubChem CID8879779
Molecular FormulaC17H24N6O3S
Molecular Weight392.49 g/mol
Exact Mass392.16
IUPAC Name2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CSc2nn(C)c(=O)n(C)c2=O)c(C)n1C(C)C
InChIInChI=1S/C17H24N6O3S/c1-10(2)23-11(3)7-13(12(23)4)8-18-19-14(24)9-27-15-16(25)21(5)17(26)22(6)20-15/h7-8,10H,9H2,1-6H3,(H,19,24)/b18-8-
InChIKeySOWQMCZDWWPDQZ-LSCVHKIXSA-N
XLogP0.72
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 8879293
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 8879319
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-3-phenylpropylideneamino]acetamide
CID 8879412
N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 8879180
N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 8879163
N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9147924
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide
CID 8879680
N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8968558
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide
CID 9148353
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-pyridin-2-ylethylideneamino]acetamide
CID 8879153
N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 8879674
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 8879349

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide (CID 8879779) is 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CSc2nn(C)c(=O)n(C)c2=O)c(C)n1C(C)C.
What is the InChIKey of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide?
The InChIKey is SOWQMCZDWWPDQZ-LSCVHKIXSA-N. The full InChI is InChI=1S/C17H24N6O3S/c1-10(2)23-11(3)7-13(12(23)4)8-18-19-14(24)9-27-15-16(25)21(5)17(26)22(6)20-15/h7-8,10H,9H2,1-6H3,(H,19,24)/b18-8-.
What are the key properties of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide?
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide has a molecular weight of 392.49 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 8879779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).