4-(4-methylpentanoyl)morpholine-2-carbothioamide

C11H20N2O2S — CID 79674672

IUPAC4-(4-methylpentanoyl)morpholine-2-carbothioamide
SMILESCC(C)CCC(=O)N1CCOC(C(N)=S)C1
InChIInChI=1S/C11H20N2O2S/c1-8(2)3-4-10(14)13-5-6-15-9(7-13)11(12)16/h8-9H,3-7H2,1-2H3,(H2,12,16)
InChIKeyHODQMWMYZMMYBC-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.94
Rot. Bonds4

About 4-(4-methylpentanoyl)morpholine-2-carbothioamide

4-(4-methylpentanoyl)morpholine-2-carbothioamide (PubChem CID 79674672) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 4-(4-methylpentanoyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(4-methylpentanoyl)morpholine-2-carbothioamide
PubChem CID79674672
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name4-(4-methylpentanoyl)morpholine-2-carbothioamide
SMILESCC(C)CCC(=O)N1CCOC(C(N)=S)C1
InChIInChI=1S/C11H20N2O2S/c1-8(2)3-4-10(14)13-5-6-15-9(7-13)11(12)16/h8-9H,3-7H2,1-2H3,(H2,12,16)
InChIKeyHODQMWMYZMMYBC-UHFFFAOYSA-N
XLogP0.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-cyclopentylpropanoyl)morpholine-2-carbothioamide
CID 79674134
4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide
CID 79674928
2-carbamothioyl-N-ethyl-N-methylmorpholine-4-carboxamide
CID 79675024
4-(5-aminohexanoyl)morpholine-2-carboxylic acid
CID 82852225
4-(cyclobutanecarbonyl)morpholine-2-carbothioamide
CID 79674396
4-butanoyl-N'-hydroxymorpholine-2-carboximidamide
CID 79680443
4-(4-methylpentyl)morpholine-2-carbothioamide
CID 83156168
(2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid
CID 125154347
2-(2-carbamothioylmorpholin-4-yl)acetamide
CID 79680931
4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide
CID 79674045
4-(2-aminoacetyl)morpholine-2-carboxamide;hydrochloride
CID 130609413
2-methyl-2-[4-(4-methylpentanoyl)piperazin-1-yl]propanethioamide
CID 63343518

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentanoyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(4-methylpentanoyl)morpholine-2-carbothioamide (CID 79674672) is 4-(4-methylpentanoyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(4-methylpentanoyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(4-methylpentanoyl)morpholine-2-carbothioamide is CC(C)CCC(=O)N1CCOC(C(N)=S)C1.
What is the InChIKey of 4-(4-methylpentanoyl)morpholine-2-carbothioamide?
The InChIKey is HODQMWMYZMMYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-8(2)3-4-10(14)13-5-6-15-9(7-13)11(12)16/h8-9H,3-7H2,1-2H3,(H2,12,16).
What are the key properties of 4-(4-methylpentanoyl)morpholine-2-carbothioamide?
4-(4-methylpentanoyl)morpholine-2-carbothioamide has a molecular weight of 244.36 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentanoyl)morpholine-2-carbothioamide is sourced from PubChem (CID 79674672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).