N'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide

C9H17N3OS — CID 106429178

IUPACN'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide
SMILESC#CCSCCNC(CC)C(N)=NO
InChIInChI=1S/C9H17N3OS/c1-3-6-14-7-5-11-8(4-2)9(10)12-13/h1,8,11,13H,4-7H2,2H3,(H2,10,12)
InChIKeyMITDZTAMJKKNAU-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.47
Rot. Bonds7

About N'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide

N'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide (PubChem CID 106429178) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is N'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide
PubChem CID106429178
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC NameN'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide
SMILESC#CCSCCNC(CC)C(N)=NO
InChIInChI=1S/C9H17N3OS/c1-3-6-14-7-5-11-8(4-2)9(10)12-13/h1,8,11,13H,4-7H2,2H3,(H2,10,12)
InChIKeyMITDZTAMJKKNAU-UHFFFAOYSA-N
XLogP0.47
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-prop-2-ynylsulfanylethyl)pentan-3-amine
CID 103902575
N'-hydroxy-2-[(5-hydroxy-4-methylpentyl)amino]butanimidamide
CID 106161753
N'-hydroxy-2-(2-methylpropylamino)butanimidamide
CID 77025273
3-methyl-N-(2-prop-2-ynylsulfanylethyl)pentan-2-amine
CID 103902534
methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate
CID 106426518
N'-hydroxy-2-(5-hydroxypentylamino)butanimidamide
CID 107317925
2-N-(2-prop-2-ynylsulfanylethyl)propane-1,2-diamine
CID 106426592
N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine
CID 106428583
N'-hydroxy-2-(2-hydroxybutylamino)butanimidamide
CID 104866829
2-propyl-1-(2-prop-2-ynylsulfanylethyl)guanidine
CID 103734491
2-(2,3-dimethylbutylamino)-N'-hydroxybutanimidamide
CID 77048456
3-[(1-amino-1-hydroxyiminobutan-2-yl)amino]-N-propylpropanamide
CID 77032208

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide?
The IUPAC name of N'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide (CID 106429178) is N'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide.
What is the SMILES notation for N'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide?
The canonical SMILES for N'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide is C#CCSCCNC(CC)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide?
The InChIKey is MITDZTAMJKKNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-3-6-14-7-5-11-8(4-2)9(10)12-13/h1,8,11,13H,4-7H2,2H3,(H2,10,12).
What are the key properties of N'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide?
N'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide has a molecular weight of 215.32 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(2-prop-2-ynylsulfanylethylamino)butanimidamide is sourced from PubChem (CID 106429178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).