N-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide

C11H12Cl2N2S — CID 17268980

IUPACN-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC1
InChIInChI=1S/C11H12Cl2N2S/c12-8-5-9(13)7-10(6-8)14-11(16)15-3-1-2-4-15/h5-7H,1-4H2,(H,14,16)
InChIKeyXBTMQQSUVNBBHH-UHFFFAOYSA-N
MW275.20 g/mol
LogP3.79
Rot. Bonds1

About N-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide

N-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide (PubChem CID 17268980) has the molecular formula C11H12Cl2N2S and a molecular weight of 275.20 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide
PubChem CID17268980
Molecular FormulaC11H12Cl2N2S
Molecular Weight275.20 g/mol
Exact Mass274.01
IUPAC NameN-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC1
InChIInChI=1S/C11H12Cl2N2S/c12-8-5-9(13)7-10(6-8)14-11(16)15-3-1-2-4-15/h5-7H,1-4H2,(H,14,16)
InChIKeyXBTMQQSUVNBBHH-UHFFFAOYSA-N
XLogP3.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(3,5-dichlorophenyl)pyrrolidine-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-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide (CID 17268980) is N-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide is S=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC1.
What is the InChIKey of N-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide?
The InChIKey is XBTMQQSUVNBBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2S/c12-8-5-9(13)7-10(6-8)14-11(16)15-3-1-2-4-15/h5-7H,1-4H2,(H,14,16).
What are the key properties of N-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide?
N-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide has a molecular weight of 275.20 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 17268980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).