2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide

C10H21N3OS — CID 79408484

IUPAC2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide
SMILESCC(C(=O)NN)C(C)N1CCCSCC1
InChIInChI=1S/C10H21N3OS/c1-8(10(14)12-11)9(2)13-4-3-6-15-7-5-13/h8-9H,3-7,11H2,1-2H3,(H,12,14)
InChIKeyAJSDKKXTBFRAAR-UHFFFAOYSA-N
MW231.36 g/mol
LogP0.44
Rot. Bonds3

About 2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide

2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide (PubChem CID 79408484) has the molecular formula C10H21N3OS and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide.

Molecular Properties

Compound Name2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide
PubChem CID79408484
Molecular FormulaC10H21N3OS
Molecular Weight231.36 g/mol
Exact Mass231.14
IUPAC Name2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide
SMILESCC(C(=O)NN)C(C)N1CCCSCC1
InChIInChI=1S/C10H21N3OS/c1-8(10(14)12-11)9(2)13-4-3-6-15-7-5-13/h8-9H,3-7,11H2,1-2H3,(H,12,14)
InChIKeyAJSDKKXTBFRAAR-UHFFFAOYSA-N
XLogP0.44
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide 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

2-methyl-3-thiomorpholin-4-ylbutanehydrazide
CID 79408786
2-(1,4-thiazepan-4-yl)pentanehydrazide
CID 83047299
4-(1,4-thiazepan-4-yl)pentanehydrazide
CID 63578775
3-(4,4-diethylpiperidin-1-yl)-2-methylbutanehydrazide
CID 79409752
N-hydroxy-2-thiomorpholin-4-ylpropanamide
CID 130625888
3-(2,2-dimethylpyrrolidin-1-yl)-2-methylbutanehydrazide
CID 79409006
2-methyl-3-[3-(trifluoromethyl)piperidin-1-yl]butanehydrazide
CID 79408805
2-[1-(4-hydrazinyl-3-methyl-4-oxobutan-2-yl)piperidin-4-yl]acetamide
CID 79409446
2-methyl-3-[3-(methylaminomethyl)piperidin-1-yl]butanehydrazide
CID 79409445
2-methyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butanehydrazide
CID 79408685
3-thiomorpholin-4-ylbutanehydrazide
CID 63569224
3-(3,5-dimethylpiperidin-1-yl)-2-methylbutanehydrazide
CID 79409641

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide?
The IUPAC name of 2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide (CID 79408484) is 2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide.
What is the SMILES notation for 2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide?
The canonical SMILES for 2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide is CC(C(=O)NN)C(C)N1CCCSCC1.
What is the InChIKey of 2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide?
The InChIKey is AJSDKKXTBFRAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3OS/c1-8(10(14)12-11)9(2)13-4-3-6-15-7-5-13/h8-9H,3-7,11H2,1-2H3,(H,12,14).
What are the key properties of 2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide?
2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide has a molecular weight of 231.36 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,4-thiazepan-4-yl)butanehydrazide is sourced from PubChem (CID 79408484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).