(NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine

C9H16N4OS — CID 88747139

IUPAC(NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESCSCC(C)(C)/C(Cn1cncn1)=N\O
InChIInChI=1S/C9H16N4OS/c1-9(2,5-15-3)8(12-14)4-13-7-10-6-11-13/h6-7,14H,4-5H2,1-3H3/b12-8-
InChIKeyIUYSZKNWBGJZJW-WQLSENKSSA-N
MW228.32 g/mol
LogP1.50
Rot. Bonds5

About (NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine

(NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine (PubChem CID 88747139) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is (NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
PubChem CID88747139
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name(NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
SMILESCSCC(C)(C)/C(Cn1cncn1)=N\O
InChIInChI=1S/C9H16N4OS/c1-9(2,5-15-3)8(12-14)4-13-7-10-6-11-13/h6-7,14H,4-5H2,1-3H3/b12-8-
InChIKeyIUYSZKNWBGJZJW-WQLSENKSSA-N
XLogP1.50
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
CID 88748640
(NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine
CID 171983612
N-(1-imidazol-1-yl-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine
CID 152780262
N'-hydroxy-2-(1,2,4-triazol-1-yl)ethanimidamide
CID 6285578
3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13210052
2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 163456117
2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid
CID 62817557
(NZ)-N-(2,2-dimethyl-3-methylsulfanyl-1-pyrazol-1-ylpropylidene)hydroxylamine
CID 20528249
1-[(E)-2-ethenylbut-2-enyl]-1,2,4-triazole
CID 143148586
1-(3-methylsulfanylpropyl)-1,2,4-triazole
CID 115651022
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(1,2,4-triazol-1-yl)acetamide
CID 81487195
1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole
CID 23574302

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine (CID 88747139) is (NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine is CSCC(C)(C)/C(Cn1cncn1)=N\O.
What is the InChIKey of (NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine?
The InChIKey is IUYSZKNWBGJZJW-WQLSENKSSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-9(2,5-15-3)8(12-14)4-13-7-10-6-11-13/h6-7,14H,4-5H2,1-3H3/b12-8-.
What are the key properties of (NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine?
(NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine has a molecular weight of 228.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3,3-dimethyl-4-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 88747139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).