(2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide

C11H23N3OS — CID 87549463

IUPAC(2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide
SMILESCCC(C)[C@H](N)C(=S)NCN1CCOCC1
InChIInChI=1S/C11H23N3OS/c1-3-9(2)10(12)11(16)13-8-14-4-6-15-7-5-14/h9-10H,3-8,12H2,1-2H3,(H,13,16)/t9?,10-/m0/s1
InChIKeyRXWRLFFUPQKHOD-AXDSSHIGSA-N
MW245.39 g/mol
LogP0.57
Rot. Bonds5

About (2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide

(2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide (PubChem CID 87549463) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide
PubChem CID87549463
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC Name(2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide
SMILESCCC(C)[C@H](N)C(=S)NCN1CCOCC1
InChIInChI=1S/C11H23N3OS/c1-3-9(2)10(12)11(16)13-8-14-4-6-15-7-5-14/h9-10H,3-8,12H2,1-2H3,(H,13,16)/t9?,10-/m0/s1
InChIKeyRXWRLFFUPQKHOD-AXDSSHIGSA-N
XLogP0.57
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.57
H-Bond Donors ≤ 52
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 (2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide (CID 87549463) is (2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide is CCC(C)[C@H](N)C(=S)NCN1CCOCC1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide?
The InChIKey is RXWRLFFUPQKHOD-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-3-9(2)10(12)11(16)13-8-14-4-6-15-7-5-14/h9-10H,3-8,12H2,1-2H3,(H,13,16)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide?
(2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide has a molecular weight of 245.39 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide is sourced from PubChem (CID 87549463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).