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

C20H29N5O3S — CID 8879514

IUPACN-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESC/C(CC12CC3CC(CC(C3)C1)C2)=N/NC(=O)CSc1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H29N5O3S/c1-12(7-20-8-13-4-14(9-20)6-15(5-13)10-20)21-22-16(26)11-29-17-18(27)24(2)19(28)25(3)23-17/h13-15H,4-11H2,1-3H3,(H,22,26)/b21-12-
InChIKeyVBDWZKAOOHPHOZ-MTJSOVHGSA-N
MW419.55 g/mol
LogP1.67
Rot. Bonds6

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

N-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide (PubChem CID 8879514) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
PubChem CID8879514
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC NameN-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESC/C(CC12CC3CC(CC(C3)C1)C2)=N/NC(=O)CSc1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H29N5O3S/c1-12(7-20-8-13-4-14(9-20)6-15(5-13)10-20)21-22-16(26)11-29-17-18(27)24(2)19(28)25(3)23-17/h13-15H,4-11H2,1-3H3,(H,22,26)/b21-12-
InChIKeyVBDWZKAOOHPHOZ-MTJSOVHGSA-N
XLogP1.67
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-1-pyridin-2-ylethylideneamino]acetamide
CID 8879153
N-[1-(1-adamantyl)propan-2-ylideneamino]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 126808611
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide
CID 8872985
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
2-cyclopentyl-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]acetohydrazide
CID 8968571
N-[1-(1-adamantyl)propan-2-ylideneamino]cyclopropanecarboxamide
CID 84867892
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)-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)-[(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)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 8879349
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The IUPAC name of 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) is N-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide is C/C(CC12CC3CC(CC(C3)C1)C2)=N/NC(=O)CSc1nn(C)c(=O)n(C)c1=O.
What is the InChIKey of N-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The InChIKey is VBDWZKAOOHPHOZ-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-12(7-20-8-13-4-14(9-20)6-15(5-13)10-20)21-22-16(26)11-29-17-18(27)24(2)19(28)25(3)23-17/h13-15H,4-11H2,1-3H3,(H,22,26)/b21-12-.
What are the key properties of N-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide?
N-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide has a molecular weight of 419.55 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1-adamantyl)propan-2-ylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 8879514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).