N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide

C11H21N3O2S — CID 77021679

IUPACN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide
SMILESCCC(CC)(NC(=O)C1CCCS1)C(N)=NO
InChIInChI=1S/C11H21N3O2S/c1-3-11(4-2,10(12)14-16)13-9(15)8-6-5-7-17-8/h8,16H,3-7H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyNCSVBVOQFZGCSV-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.30
Rot. Bonds5

About N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide

N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide (PubChem CID 77021679) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide
PubChem CID77021679
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide
SMILESCCC(CC)(NC(=O)C1CCCS1)C(N)=NO
InChIInChI=1S/C11H21N3O2S/c1-3-11(4-2,10(12)14-16)13-9(15)8-6-5-7-17-8/h8,16H,3-7H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyNCSVBVOQFZGCSV-UHFFFAOYSA-N
XLogP1.30
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide?
The IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide (CID 77021679) is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide.
What is the SMILES notation for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide?
The canonical SMILES for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide is CCC(CC)(NC(=O)C1CCCS1)C(N)=NO.
What is the InChIKey of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide?
The InChIKey is NCSVBVOQFZGCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-3-11(4-2,10(12)14-16)13-9(15)8-6-5-7-17-8/h8,16H,3-7H2,1-2H3,(H2,12,14)(H,13,15).
What are the key properties of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide?
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide has a molecular weight of 259.37 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide is sourced from PubChem (CID 77021679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).