1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide

C10H17N3OS — CID 114654881

IUPAC1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide
SMILESCCSCCCn1cccc1/C(N)=N/O
InChIInChI=1S/C10H17N3OS/c1-2-15-8-4-7-13-6-3-5-9(13)10(11)12-14/h3,5-6,14H,2,4,7-8H2,1H3,(H2,11,12)
InChIKeyIXBPJVIRVDLCOV-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.73
Rot. Bonds6

About 1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide

1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide (PubChem CID 114654881) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide.

Molecular Properties

Compound Name1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide
PubChem CID114654881
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide
SMILESCCSCCCn1cccc1/C(N)=N/O
InChIInChI=1S/C10H17N3OS/c1-2-15-8-4-7-13-6-3-5-9(13)10(11)12-14/h3,5-6,14H,2,4,7-8H2,1H3,(H2,11,12)
InChIKeyIXBPJVIRVDLCOV-UHFFFAOYSA-N
XLogP1.73
TPSA63.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide?
The IUPAC name of 1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide (CID 114654881) is 1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide.
What is the SMILES notation for 1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide?
The canonical SMILES for 1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide is CCSCCCn1cccc1/C(N)=N/O.
What is the InChIKey of 1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide?
The InChIKey is IXBPJVIRVDLCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-2-15-8-4-7-13-6-3-5-9(13)10(11)12-14/h3,5-6,14H,2,4,7-8H2,1H3,(H2,11,12).
What are the key properties of 1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide?
1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide has a molecular weight of 227.33 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylpropyl)-N'-hydroxypyrrole-2-carboximidamide is sourced from PubChem (CID 114654881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).