N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide

C10H17ClN2O2S2 — CID 3449294

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide
SMILESO=S1(=O)CC(Cl)C(NC(=S)N2CCCCC2)C1
InChIInChI=1S/C10H17ClN2O2S2/c11-8-6-17(14,15)7-9(8)12-10(16)13-4-2-1-3-5-13/h8-9H,1-7H2,(H,12,16)
InChIKeyKXYZYCVSBLTQJD-UHFFFAOYSA-N
MW296.85 g/mol
LogP0.75
Rot. Bonds1

About N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide

N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide (PubChem CID 3449294) has the molecular formula C10H17ClN2O2S2 and a molecular weight of 296.85 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide
PubChem CID3449294
Molecular FormulaC10H17ClN2O2S2
Molecular Weight296.85 g/mol
Exact Mass296.04
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide
SMILESO=S1(=O)CC(Cl)C(NC(=S)N2CCCCC2)C1
InChIInChI=1S/C10H17ClN2O2S2/c11-8-6-17(14,15)7-9(8)12-10(16)13-4-2-1-3-5-13/h8-9H,1-7H2,(H,12,16)
InChIKeyKXYZYCVSBLTQJD-UHFFFAOYSA-N
XLogP0.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.85
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide 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-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide (CID 3449294) is N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide is O=S1(=O)CC(Cl)C(NC(=S)N2CCCCC2)C1.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide?
The InChIKey is KXYZYCVSBLTQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O2S2/c11-8-6-17(14,15)7-9(8)12-10(16)13-4-2-1-3-5-13/h8-9H,1-7H2,(H,12,16).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide has a molecular weight of 296.85 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 3449294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).