N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide

C9H16N2O2S — CID 63014889

IUPACN-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide
SMILESNC(=S)CCNC(=O)C1CCCOC1
InChIInChI=1S/C9H16N2O2S/c10-8(14)3-4-11-9(12)7-2-1-5-13-6-7/h7H,1-6H2,(H2,10,14)(H,11,12)
InChIKeyXPXMNIKAQKQGPT-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.21
Rot. Bonds4

About N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide

N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide (PubChem CID 63014889) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide
PubChem CID63014889
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide
SMILESNC(=S)CCNC(=O)C1CCCOC1
InChIInChI=1S/C9H16N2O2S/c10-8(14)3-4-11-9(12)7-2-1-5-13-6-7/h7H,1-6H2,(H2,10,14)(H,11,12)
InChIKeyXPXMNIKAQKQGPT-UHFFFAOYSA-N
XLogP0.21
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide (CID 63014889) is N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide is NC(=S)CCNC(=O)C1CCCOC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide?
The InChIKey is XPXMNIKAQKQGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c10-8(14)3-4-11-9(12)7-2-1-5-13-6-7/h7H,1-6H2,(H2,10,14)(H,11,12).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide has a molecular weight of 216.31 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide is sourced from PubChem (CID 63014889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).