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

C14H19N5O3S — CID 8879163

IUPACN-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESCn1nc(SCC(=O)N/N=C\[C@@H]2CC=CCC2)c(=O)n(C)c1=O
InChIInChI=1S/C14H19N5O3S/c1-18-13(21)12(17-19(2)14(18)22)23-9-11(20)16-15-8-10-6-4-3-5-7-10/h3-4,8,10H,5-7,9H2,1-2H3,(H,16,20)/b15-8-/t10-/m1/s1
InChIKeyTVVDRPLUTWWQLT-IIBSKXHVSA-N
MW337.41 g/mol
LogP0.03
Rot. Bonds5

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

N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide (PubChem CID 8879163) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
PubChem CID8879163
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC NameN-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESCn1nc(SCC(=O)N/N=C\[C@@H]2CC=CCC2)c(=O)n(C)c1=O
InChIInChI=1S/C14H19N5O3S/c1-18-13(21)12(17-19(2)14(18)22)23-9-11(20)16-15-8-10-6-4-3-5-7-10/h3-4,8,10H,5-7,9H2,1-2H3,(H,16,20)/b15-8-/t10-/m1/s1
InChIKeyTVVDRPLUTWWQLT-IIBSKXHVSA-N
XLogP0.03
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-3-phenylpropylideneamino]acetamide
CID 8879412
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 8879319
N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-2-quinolin-8-ylsulfanylacetamide
CID 5395449
N-(cyclohex-3-en-1-ylmethylideneamino)-2-quinolin-8-ylsulfanylacetamide
CID 4537470
2-cyclopentyl-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]acetohydrazide
CID 8968571
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-(cyclohex-3-en-1-ylmethylideneamino)hexanamide
CID 5053331
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-(cyclohex-3-en-1-ylmethylideneamino)-2-(4-fluoroanilino)acetamide
CID 3570493
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The IUPAC name of 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) is N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide is Cn1nc(SCC(=O)N/N=C\[C@@H]2CC=CCC2)c(=O)n(C)c1=O.
What is the InChIKey of N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The InChIKey is TVVDRPLUTWWQLT-IIBSKXHVSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-18-13(21)12(17-19(2)14(18)22)23-9-11(20)16-15-8-10-6-4-3-5-7-10/h3-4,8,10H,5-7,9H2,1-2H3,(H,16,20)/b15-8-/t10-/m1/s1.
What are the key properties of N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide?
N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide has a molecular weight of 337.41 g/mol, XLogP of 0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 8879163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).