(4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate

C13H16N2OS2 — CID 27350835

IUPAC(4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate
SMILESNC(=O)c1ccc(CSC(=S)N2CCCC2)cc1
InChIInChI=1S/C13H16N2OS2/c14-12(16)11-5-3-10(4-6-11)9-18-13(17)15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H2,14,16)
InChIKeyWLAFALFVRYXFFL-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.40
Rot. Bonds3

About (4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate

(4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate (PubChem CID 27350835) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate
PubChem CID27350835
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name(4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate
SMILESNC(=O)c1ccc(CSC(=S)N2CCCC2)cc1
InChIInChI=1S/C13H16N2OS2/c14-12(16)11-5-3-10(4-6-11)9-18-13(17)15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H2,14,16)
InChIKeyWLAFALFVRYXFFL-UHFFFAOYSA-N
XLogP2.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate with MolForge

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

Launch Full Analysis

Related Compounds

4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
[4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate
CID 71898287
benzyl 4-[4-[(dimethylamino)methyl]benzoyl]piperidine-1-carbodithioate;hydrochloride
CID 18326841
[4-(pyrrolidine-1-carbonyl)phenyl]methyl N'-tert-butylcarbamimidothioate;hydrochloride
CID 71898286
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]benzamide
CID 110934645
(2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate
CID 2781992
S-[(4-ethylphenyl)methyl] azepane-1-carbothioate
CID 21429864
S-[(4-chlorophenyl)methyl] azepane-1-carbothioate
CID 21482006
4-[(N-propyl-C-pyrrolidin-1-ylcarbonimidoyl)sulfanylmethyl]benzoic acid
CID 19578471
(2-chlorophenyl)methyl piperidine-1-carbodithioate
CID 12003838
4-[2-(4-carbamoylphenyl)ethyl]benzamide
CID 14507735

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate?
The IUPAC name of (4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate (CID 27350835) is (4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for (4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate?
The canonical SMILES for (4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate is NC(=O)c1ccc(CSC(=S)N2CCCC2)cc1.
What is the InChIKey of (4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate?
The InChIKey is WLAFALFVRYXFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c14-12(16)11-5-3-10(4-6-11)9-18-13(17)15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H2,14,16).
What are the key properties of (4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate?
(4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate has a molecular weight of 280.42 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 27350835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).