2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide

C15H24N2O3S3 — CID 155804525

IUPAC2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide
SMILESCCCCSC(=S)SC(C)(C)C(=O)NCCN1C(=O)CCC1=O
InChIInChI=1S/C15H24N2O3S3/c1-4-5-10-22-14(21)23-15(2,3)13(20)16-8-9-17-11(18)6-7-12(17)19/h4-10H2,1-3H3,(H,16,20)
InChIKeyRVSHKKVKYZTEOC-UHFFFAOYSA-N
MW376.57 g/mol
LogP2.58
Rot. Bonds8

About 2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide

2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide (PubChem CID 155804525) has the molecular formula C15H24N2O3S3 and a molecular weight of 376.57 g/mol. Its IUPAC name is 2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide
PubChem CID155804525
Molecular FormulaC15H24N2O3S3
Molecular Weight376.57 g/mol
Exact Mass376.09
IUPAC Name2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide
SMILESCCCCSC(=S)SC(C)(C)C(=O)NCCN1C(=O)CCC1=O
InChIInChI=1S/C15H24N2O3S3/c1-4-5-10-22-14(21)23-15(2,3)13(20)16-8-9-17-11(18)6-7-12(17)19/h4-10H2,1-3H3,(H,16,20)
InChIKeyRVSHKKVKYZTEOC-UHFFFAOYSA-N
XLogP2.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide?
The IUPAC name of 2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide (CID 155804525) is 2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide.
What is the SMILES notation for 2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide?
The canonical SMILES for 2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide is CCCCSC(=S)SC(C)(C)C(=O)NCCN1C(=O)CCC1=O.
What is the InChIKey of 2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide?
The InChIKey is RVSHKKVKYZTEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S3/c1-4-5-10-22-14(21)23-15(2,3)13(20)16-8-9-17-11(18)6-7-12(17)19/h4-10H2,1-3H3,(H,16,20).
What are the key properties of 2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide?
2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide has a molecular weight of 376.57 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanylcarbothioylsulfanyl-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methylpropanamide is sourced from PubChem (CID 155804525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).