N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide

C10H20N2OS2 — CID 115611482

IUPACN-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide
SMILESCOCCCNC(=S)N1CCSC(C)C1
InChIInChI=1S/C10H20N2OS2/c1-9-8-12(5-7-15-9)10(14)11-4-3-6-13-2/h9H,3-8H2,1-2H3,(H,11,14)
InChIKeyPDLBBHQPFREKFS-UHFFFAOYSA-N
MW248.42 g/mol
LogP1.33
Rot. Bonds4

About N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide

N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide (PubChem CID 115611482) has the molecular formula C10H20N2OS2 and a molecular weight of 248.42 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide
PubChem CID115611482
Molecular FormulaC10H20N2OS2
Molecular Weight248.42 g/mol
Exact Mass248.10
IUPAC NameN-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide
SMILESCOCCCNC(=S)N1CCSC(C)C1
InChIInChI=1S/C10H20N2OS2/c1-9-8-12(5-7-15-9)10(14)11-4-3-6-13-2/h9H,3-8H2,1-2H3,(H,11,14)
InChIKeyPDLBBHQPFREKFS-UHFFFAOYSA-N
XLogP1.33
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.42
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R)-N-(3-methoxypropyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 51389640
N-(3-methoxypropyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 4767625
4-ethyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 115587885
N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide
CID 115690715
2-(2-methoxyethylamino)-1-(2-methylthiomorpholin-4-yl)ethanone
CID 115739175
N-(3-methoxypropyl)-3-methylthiomorpholine-4-carbothioamide
CID 115641143
4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 113236851
N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide
CID 115648781
4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 115587768
N-butyl-2-methylthiomorpholine-4-carboxamide
CID 115612052
2-ethyl-N-(3-methoxypropyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486222
N-(2-methoxyethyl)-1,4-thiazepane-4-carbothioamide
CID 115587666

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide?
The IUPAC name of N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide (CID 115611482) is N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide?
The canonical SMILES for N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide is COCCCNC(=S)N1CCSC(C)C1.
What is the InChIKey of N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide?
The InChIKey is PDLBBHQPFREKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS2/c1-9-8-12(5-7-15-9)10(14)11-4-3-6-13-2/h9H,3-8H2,1-2H3,(H,11,14).
What are the key properties of N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide?
N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide has a molecular weight of 248.42 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-methylthiomorpholine-4-carbothioamide is sourced from PubChem (CID 115611482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).