N-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide

C10H18N2O3S2 — CID 2906233

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide
SMILESCC1(NC(=S)N2CCOCC2)CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O3S2/c1-10(2-7-17(13,14)8-10)11-9(16)12-3-5-15-6-4-12/h2-8H2,1H3,(H,11,16)
InChIKeyCCETXUCTUWMOMA-UHFFFAOYSA-N
MW278.40 g/mol
LogP-0.23
Rot. Bonds1

About N-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide

N-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide (PubChem CID 2906233) has the molecular formula C10H18N2O3S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide
PubChem CID2906233
Molecular FormulaC10H18N2O3S2
Molecular Weight278.40 g/mol
Exact Mass278.08
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide
SMILESCC1(NC(=S)N2CCOCC2)CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O3S2/c1-10(2-7-17(13,14)8-10)11-9(16)12-3-5-15-6-4-12/h2-8H2,1H3,(H,11,16)
InChIKeyCCETXUCTUWMOMA-UHFFFAOYSA-N
XLogP-0.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide (CID 2906233) is N-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide is CC1(NC(=S)N2CCOCC2)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide?
The InChIKey is CCETXUCTUWMOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S2/c1-10(2-7-17(13,14)8-10)11-9(16)12-3-5-15-6-4-12/h2-8H2,1H3,(H,11,16).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide has a molecular weight of 278.40 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)morpholine-4-carbothioamide is sourced from PubChem (CID 2906233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).