2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate

C13H26N2O3S2 — CID 54422843

IUPAC2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate
SMILESCCCCNC(=O)OSCC(C)SC(=O)NCCCC
InChIInChI=1S/C13H26N2O3S2/c1-4-6-8-14-12(16)18-19-10-11(3)20-13(17)15-9-7-5-2/h11H,4-10H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyWBZXPTXLEQVFRS-UHFFFAOYSA-N
MW322.50 g/mol
LogP3.79
Rot. Bonds10

About 2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate

2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate (PubChem CID 54422843) has the molecular formula C13H26N2O3S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate.

Molecular Properties

Compound Name2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate
PubChem CID54422843
Molecular FormulaC13H26N2O3S2
Molecular Weight322.50 g/mol
Exact Mass322.14
IUPAC Name2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate
SMILESCCCCNC(=O)OSCC(C)SC(=O)NCCCC
InChIInChI=1S/C13H26N2O3S2/c1-4-6-8-14-12(16)18-19-10-11(3)20-13(17)15-9-7-5-2/h11H,4-10H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyWBZXPTXLEQVFRS-UHFFFAOYSA-N
XLogP3.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-iodopropyl N-butylcarbamate
CID 175153431
1-(methylamino)propan-2-yl N-butylcarbamate
CID 79338018
phosphanyl N-butylcarbamate
CID 89204581
1-nitrooxyethyl N-butylcarbamate
CID 142974870
aminomethyl N-butylcarbamate
CID 139491046
[(2R)-1-amino-1-oxopropan-2-yl] N-decylcarbamate
CID 129383287
(2,2-dimethyl-3-propan-2-yloxybutyl) N-butylcarbamate
CID 144862258
phosphono N-butylcarbamate
CID 154142807
tert-butyl N-butylcarbamate;methane
CID 153346289
1-iodopropan-2-yl N-butylcarbamoperoxoate
CID 142721276
methyl (1E)-N-(butylcarbamoyloxy)ethanimidothioate
CID 6454409
[(2R)-3,3-dimethylbutan-2-yl] N-octylcarbamate
CID 134419359

Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate?
The IUPAC name of 2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate (CID 54422843) is 2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate.
What is the SMILES notation for 2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate?
The canonical SMILES for 2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate is CCCCNC(=O)OSCC(C)SC(=O)NCCCC.
What is the InChIKey of 2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate?
The InChIKey is WBZXPTXLEQVFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S2/c1-4-6-8-14-12(16)18-19-10-11(3)20-13(17)15-9-7-5-2/h11H,4-10H2,1-3H3,(H,14,16)(H,15,17).
What are the key properties of 2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate?
2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate has a molecular weight of 322.50 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate is sourced from PubChem (CID 54422843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).