N-(2,4-dichlorophenyl)pyrrolidine-1-carbothioamide

C11H12Cl2N2S — CID 19653625

IUPACN-(2,4-dichlorophenyl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C11H12Cl2N2S/c12-8-3-4-10(9(13)7-8)14-11(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H,14,16)
InChIKeyYXJAKXMZWKKYOC-UHFFFAOYSA-N
MW275.20 g/mol
LogP3.79
Rot. Bonds1

About N-(2,4-dichlorophenyl)pyrrolidine-1-carbothioamide

N-(2,4-dichlorophenyl)pyrrolidine-1-carbothioamide (PubChem CID 19653625) has the molecular formula C11H12Cl2N2S and a molecular weight of 275.20 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)pyrrolidine-1-carbothioamide
PubChem CID19653625
Molecular FormulaC11H12Cl2N2S
Molecular Weight275.20 g/mol
Exact Mass274.01
IUPAC NameN-(2,4-dichlorophenyl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C11H12Cl2N2S/c12-8-3-4-10(9(13)7-8)14-11(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H,14,16)
InChIKeyYXJAKXMZWKKYOC-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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(2,4-dichlorophenyl)pyrrolidine-1-carbothioamide (CID 19653625) is N-(2,4-dichlorophenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(2,4-dichlorophenyl)pyrrolidine-1-carbothioamide is S=C(Nc1ccc(Cl)cc1Cl)N1CCCC1.
What is the InChIKey of N-(2,4-dichlorophenyl)pyrrolidine-1-carbothioamide?
The InChIKey is YXJAKXMZWKKYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2S/c12-8-3-4-10(9(13)7-8)14-11(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H,14,16).
What are the key properties of N-(2,4-dichlorophenyl)pyrrolidine-1-carbothioamide?
N-(2,4-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-(2,4-dichlorophenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 19653625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).