N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide

C13H19NO4S2 — CID 74238584

IUPACN-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCCCSCc1ccco1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO4S2/c15-13(11-4-8-20(16,17)10-11)14-5-2-7-19-9-12-3-1-6-18-12/h1,3,6,11H,2,4-5,7-10H2,(H,14,15)
InChIKeySMYKYRGLMPHACR-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.45
Rot. Bonds7

About N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide

N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 74238584) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID74238584
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC NameN-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCCCSCc1ccco1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19NO4S2/c15-13(11-4-8-20(16,17)10-11)14-5-2-7-19-9-12-3-1-6-18-12/h1,3,6,11H,2,4-5,7-10H2,(H,14,15)
InChIKeySMYKYRGLMPHACR-UHFFFAOYSA-N
XLogP1.45
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide 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

(3R)-3-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-1,3-dicarboxamide
CID 97454873
(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 99970113
(3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
CID 133109656
1-(4-fluorophenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607946
N-[3-(furan-2-ylmethylsulfanyl)propyl]-4-methylpiperidine-4-carboxamide
CID 72859219
1-benzoyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
CID 3437366
N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157738
N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide
CID 64907068
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,1-dioxothiolane-3-carboxamide
CID 134057186
N-[2-(furan-2-yl)ethyl]cyclopentanecarboxamide
CID 110733508
N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 64913579
N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18156664

Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide (CID 74238584) is N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide is O=C(NCCCSCc1ccco1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is SMYKYRGLMPHACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c15-13(11-4-8-20(16,17)10-11)14-5-2-7-19-9-12-3-1-6-18-12/h1,3,6,11H,2,4-5,7-10H2,(H,14,15).
What are the key properties of N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide?
N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 74238584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).