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

C18H23N5O4S — CID 8879680

IUPAC2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nn(C)c(=O)n(C)c1=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C18H23N5O4S/c1-11(2)27-14-8-6-13(7-9-14)12(3)19-20-15(24)10-28-16-17(25)22(4)18(26)23(5)21-16/h6-9,11H,10H2,1-5H3,(H,20,24)/b19-12-
InChIKeyRVDUBYJUGXDOTI-UNOMPAQXSA-N
MW405.48 g/mol
LogP0.90
Rot. Bonds7

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

2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide (PubChem CID 8879680) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide
PubChem CID8879680
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nn(C)c(=O)n(C)c1=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C18H23N5O4S/c1-11(2)27-14-8-6-13(7-9-14)12(3)19-20-15(24)10-28-16-17(25)22(4)18(26)23(5)21-16/h6-9,11H,10H2,1-5H3,(H,20,24)/b19-12-
InChIKeyRVDUBYJUGXDOTI-UNOMPAQXSA-N
XLogP0.90
TPSA107.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.90
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)-1-(2-methoxyphenyl)ethylideneamino]acetamide
CID 8872985
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)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 8879293
2-(5-phenyltetrazol-2-yl)-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide
CID 8524080
2-(benzimidazol-1-yl)-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide
CID 9121106
ethyl N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]carbamate
CID 9075932
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)-1-phenylethylideneamino]-4-propan-2-yloxybenzamide
CID 9215513
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
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)-1-[4-(dimethylamino)phenyl]ethylideneamino]-4-propan-2-yloxybenzamide
CID 9215396
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

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)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 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) is 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide is C/C(=N/NC(=O)CSc1nn(C)c(=O)n(C)c1=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide?
The InChIKey is RVDUBYJUGXDOTI-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-11(2)27-14-8-6-13(7-9-14)12(3)19-20-15(24)10-28-16-17(25)22(4)18(26)23(5)21-16/h6-9,11H,10H2,1-5H3,(H,20,24)/b19-12-.
What are the key properties of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide?
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide has a molecular weight of 405.48 g/mol, XLogP of 0.90, 7 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)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 8879680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).