N-(4-methylsulfonylbutyl)morpholine-4-carbothioamide

C10H20N2O3S2 — CID 88559855

IUPACN-(4-methylsulfonylbutyl)morpholine-4-carbothioamide
SMILESCS(=O)(=O)CCCCNC(=S)N1CCOCC1
InChIInChI=1S/C10H20N2O3S2/c1-17(13,14)9-3-2-4-11-10(16)12-5-7-15-8-6-12/h2-9H2,1H3,(H,11,16)
InChIKeyCQZFYOLPTUKLDO-UHFFFAOYSA-N
MW280.41 g/mol
LogP0.02
Rot. Bonds5

About N-(4-methylsulfonylbutyl)morpholine-4-carbothioamide

N-(4-methylsulfonylbutyl)morpholine-4-carbothioamide (PubChem CID 88559855) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is N-(4-methylsulfonylbutyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(4-methylsulfonylbutyl)morpholine-4-carbothioamide
PubChem CID88559855
Molecular FormulaC10H20N2O3S2
Molecular Weight280.41 g/mol
Exact Mass280.09
IUPAC NameN-(4-methylsulfonylbutyl)morpholine-4-carbothioamide
SMILESCS(=O)(=O)CCCCNC(=S)N1CCOCC1
InChIInChI=1S/C10H20N2O3S2/c1-17(13,14)9-3-2-4-11-10(16)12-5-7-15-8-6-12/h2-9H2,1H3,(H,11,16)
InChIKeyCQZFYOLPTUKLDO-UHFFFAOYSA-N
XLogP0.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylbutyl)morpholine-4-carbothioamide?
The IUPAC name of N-(4-methylsulfonylbutyl)morpholine-4-carbothioamide (CID 88559855) is N-(4-methylsulfonylbutyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(4-methylsulfonylbutyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(4-methylsulfonylbutyl)morpholine-4-carbothioamide is CS(=O)(=O)CCCCNC(=S)N1CCOCC1.
What is the InChIKey of N-(4-methylsulfonylbutyl)morpholine-4-carbothioamide?
The InChIKey is CQZFYOLPTUKLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c1-17(13,14)9-3-2-4-11-10(16)12-5-7-15-8-6-12/h2-9H2,1H3,(H,11,16).
What are the key properties of N-(4-methylsulfonylbutyl)morpholine-4-carbothioamide?
N-(4-methylsulfonylbutyl)morpholine-4-carbothioamide has a molecular weight of 280.41 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylbutyl)morpholine-4-carbothioamide is sourced from PubChem (CID 88559855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).