(2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate

C17H20N2O4S2 — CID 100985282

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate
SMILESCCN(CC)C(=S)SCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H20N2O4S2/c1-3-18(4-2)17(24)25-11-12-5-7-13(8-6-12)16(22)23-19-14(20)9-10-15(19)21/h5-8H,3-4,9-11H2,1-2H3
InChIKeyPTTZFIIDFRBBIQ-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.77
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate

(2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate (PubChem CID 100985282) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate
PubChem CID100985282
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate
SMILESCCN(CC)C(=S)SCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H20N2O4S2/c1-3-18(4-2)17(24)25-11-12-5-7-13(8-6-12)16(22)23-19-14(20)9-10-15(19)21/h5-8H,3-4,9-11H2,1-2H3
InChIKeyPTTZFIIDFRBBIQ-UHFFFAOYSA-N
XLogP2.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate 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

(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
[4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate
CID 110005187
4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide
CID 142281085
(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate
CID 138460094
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate
CID 129054191
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride
CID 131717889
(2,5-dioxopyrrolidin-1-yl) 4-[(4-methylphenyl)methyl]benzoate;ethane;1-methoxy-4-methylbenzene
CID 144616966
N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide
CID 101374122
2-[4,7-bis(carboxymethyl)-10-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 146551010

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate (CID 100985282) is (2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate is CCN(CC)C(=S)SCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate?
The InChIKey is PTTZFIIDFRBBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-3-18(4-2)17(24)25-11-12-5-7-13(8-6-12)16(22)23-19-14(20)9-10-15(19)21/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate has a molecular weight of 380.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate is sourced from PubChem (CID 100985282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).