2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide

C18H27N5O3S — CID 8879575

IUPAC2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide
SMILESCCCCCC1=C(C)CC/C1=N/NC(=O)CSc1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C18H27N5O3S/c1-5-6-7-8-13-12(2)9-10-14(13)19-20-15(24)11-27-16-17(25)22(3)18(26)23(4)21-16/h5-11H2,1-4H3,(H,20,24)/b19-14-
InChIKeyRQNHZWDCVKYZFE-RGEXLXHISA-N
MW393.51 g/mol
LogP1.73
Rot. Bonds8

About 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide

2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide (PubChem CID 8879575) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide
PubChem CID8879575
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC Name2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide
SMILESCCCCCC1=C(C)CC/C1=N/NC(=O)CSc1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C18H27N5O3S/c1-5-6-7-8-13-12(2)9-10-14(13)19-20-15(24)11-27-16-17(25)22(3)18(26)23(4)21-16/h5-11H2,1-4H3,(H,20,24)/b19-14-
InChIKeyRQNHZWDCVKYZFE-RGEXLXHISA-N
XLogP1.73
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-pyridin-2-ylethylideneamino]acetamide
CID 8879153
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-3-phenylpropylideneamino]acetamide
CID 8879412
N-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 8879514
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)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 8879293
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
2-cyclopentyl-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]acetohydrazide
CID 8968571
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
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide
CID 8872985

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)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide?
The IUPAC name of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide (CID 8879575) is 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide.
What is the SMILES notation for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide?
The canonical SMILES for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide is CCCCCC1=C(C)CC/C1=N/NC(=O)CSc1nn(C)c(=O)n(C)c1=O.
What is the InChIKey of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide?
The InChIKey is RQNHZWDCVKYZFE-RGEXLXHISA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-5-6-7-8-13-12(2)9-10-14(13)19-20-15(24)11-27-16-17(25)22(3)18(26)23(4)21-16/h5-11H2,1-4H3,(H,20,24)/b19-14-.
What are the key properties of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide?
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide has a molecular weight of 393.51 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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)-(3-methyl-2-pentylcyclopent-2-en-1-ylidene)amino]acetamide is sourced from PubChem (CID 8879575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).