N-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide

C12H22N2O2S — CID 81330043

IUPACN-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide
SMILESCCC(CC)(NC(=O)C1CCC(C)O1)C(N)=S
InChIInChI=1S/C12H22N2O2S/c1-4-12(5-2,11(13)17)14-10(15)9-7-6-8(3)16-9/h8-9H,4-7H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyLXHHQDYMSSCDHV-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.51
Rot. Bonds5

About N-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide

N-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide (PubChem CID 81330043) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide
PubChem CID81330043
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameN-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide
SMILESCCC(CC)(NC(=O)C1CCC(C)O1)C(N)=S
InChIInChI=1S/C12H22N2O2S/c1-4-12(5-2,11(13)17)14-10(15)9-7-6-8(3)16-9/h8-9H,4-7H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyLXHHQDYMSSCDHV-UHFFFAOYSA-N
XLogP1.51
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide (CID 81330043) is N-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide is CCC(CC)(NC(=O)C1CCC(C)O1)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide?
The InChIKey is LXHHQDYMSSCDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-4-12(5-2,11(13)17)14-10(15)9-7-6-8(3)16-9/h8-9H,4-7H2,1-3H3,(H2,13,17)(H,14,15).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide?
N-(3-carbamothioylpentan-3-yl)-5-methyloxolane-2-carboxamide has a molecular weight of 258.39 g/mol, XLogP of 1.51, 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)-5-methyloxolane-2-carboxamide is sourced from PubChem (CID 81330043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).