2-butylsulfanyl-N'-hydroxypropanimidamide

C7H16N2OS — CID 76915471

IUPAC2-butylsulfanyl-N'-hydroxypropanimidamide
SMILESCCCCSC(C)C(N)=NO
InChIInChI=1S/C7H16N2OS/c1-3-4-5-11-6(2)7(8)9-10/h6,10H,3-5H2,1-2H3,(H2,8,9)
InChIKeyXAWRGNWLQYWYGL-UHFFFAOYSA-N
MW176.29 g/mol
LogP1.65
Rot. Bonds5

About 2-butylsulfanyl-N'-hydroxypropanimidamide

2-butylsulfanyl-N'-hydroxypropanimidamide (PubChem CID 76915471) has the molecular formula C7H16N2OS and a molecular weight of 176.29 g/mol. Its IUPAC name is 2-butylsulfanyl-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-butylsulfanyl-N'-hydroxypropanimidamide
PubChem CID76915471
Molecular FormulaC7H16N2OS
Molecular Weight176.29 g/mol
Exact Mass176.10
IUPAC Name2-butylsulfanyl-N'-hydroxypropanimidamide
SMILESCCCCSC(C)C(N)=NO
InChIInChI=1S/C7H16N2OS/c1-3-4-5-11-6(2)7(8)9-10/h6,10H,3-5H2,1-2H3,(H2,8,9)
InChIKeyXAWRGNWLQYWYGL-UHFFFAOYSA-N
XLogP1.65
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N'-hydroxypropanimidamide?
The IUPAC name of 2-butylsulfanyl-N'-hydroxypropanimidamide (CID 76915471) is 2-butylsulfanyl-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-butylsulfanyl-N'-hydroxypropanimidamide?
The canonical SMILES for 2-butylsulfanyl-N'-hydroxypropanimidamide is CCCCSC(C)C(N)=NO.
What is the InChIKey of 2-butylsulfanyl-N'-hydroxypropanimidamide?
The InChIKey is XAWRGNWLQYWYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-3-4-5-11-6(2)7(8)9-10/h6,10H,3-5H2,1-2H3,(H2,8,9).
What are the key properties of 2-butylsulfanyl-N'-hydroxypropanimidamide?
2-butylsulfanyl-N'-hydroxypropanimidamide has a molecular weight of 176.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N'-hydroxypropanimidamide is sourced from PubChem (CID 76915471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).