N-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide

C11H20N2O2S — CID 81330044

IUPACN-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide
SMILESCCC(CC(N)=S)NC(=O)C1CCC(C)O1
InChIInChI=1S/C11H20N2O2S/c1-3-8(6-10(12)16)13-11(14)9-5-4-7(2)15-9/h7-9H,3-6H2,1-2H3,(H2,12,16)(H,13,14)
InChIKeyKIIZWCWPRAPLLO-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.12
Rot. Bonds5

About N-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide

N-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide (PubChem CID 81330044) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide
PubChem CID81330044
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC NameN-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide
SMILESCCC(CC(N)=S)NC(=O)C1CCC(C)O1
InChIInChI=1S/C11H20N2O2S/c1-3-8(6-10(12)16)13-11(14)9-5-4-7(2)15-9/h7-9H,3-6H2,1-2H3,(H2,12,16)(H,13,14)
InChIKeyKIIZWCWPRAPLLO-UHFFFAOYSA-N
XLogP1.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.12
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-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide (CID 81330044) is N-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide is CCC(CC(N)=S)NC(=O)C1CCC(C)O1.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide?
The InChIKey is KIIZWCWPRAPLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-3-8(6-10(12)16)13-11(14)9-5-4-7(2)15-9/h7-9H,3-6H2,1-2H3,(H2,12,16)(H,13,14).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide?
N-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide has a molecular weight of 244.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepentan-3-yl)-5-methyloxolane-2-carboxamide is sourced from PubChem (CID 81330044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).