N-(3-carbamothioylpentan-3-yl)oxolane-2-carboxamide

C11H20N2O2S — CID 61120189

IUPACN-(3-carbamothioylpentan-3-yl)oxolane-2-carboxamide
SMILESCCC(CC)(NC(=O)C1CCCO1)C(N)=S
InChIInChI=1S/C11H20N2O2S/c1-3-11(4-2,10(12)16)13-9(14)8-6-5-7-15-8/h8H,3-7H2,1-2H3,(H2,12,16)(H,13,14)
InChIKeyLZAQCTQKYTYWJH-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.13
Rot. Bonds5

About N-(3-carbamothioylpentan-3-yl)oxolane-2-carboxamide

N-(3-carbamothioylpentan-3-yl)oxolane-2-carboxamide (PubChem CID 61120189) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)oxolane-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)oxolane-2-carboxamide
PubChem CID61120189
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC NameN-(3-carbamothioylpentan-3-yl)oxolane-2-carboxamide
SMILESCCC(CC)(NC(=O)C1CCCO1)C(N)=S
InChIInChI=1S/C11H20N2O2S/c1-3-11(4-2,10(12)16)13-9(14)8-6-5-7-15-8/h8H,3-7H2,1-2H3,(H2,12,16)(H,13,14)
InChIKeyLZAQCTQKYTYWJH-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
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-carbamothioylpentan-3-yl)oxolane-2-carboxamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)oxolane-2-carboxamide (CID 61120189) is N-(3-carbamothioylpentan-3-yl)oxolane-2-carboxamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)oxolane-2-carboxamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)oxolane-2-carboxamide is CCC(CC)(NC(=O)C1CCCO1)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)oxolane-2-carboxamide?
The InChIKey is LZAQCTQKYTYWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-3-11(4-2,10(12)16)13-9(14)8-6-5-7-15-8/h8H,3-7H2,1-2H3,(H2,12,16)(H,13,14).
What are the key properties of N-(3-carbamothioylpentan-3-yl)oxolane-2-carboxamide?
N-(3-carbamothioylpentan-3-yl)oxolane-2-carboxamide has a molecular weight of 244.36 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)oxolane-2-carboxamide is sourced from PubChem (CID 61120189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).