N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide

C12H26N2O2S — CID 59928262

IUPACN-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide
SMILESC=S(C)CC(C)C(=O)N[C@@H](C)[C@H](O)CN(C)C
InChIInChI=1S/C12H26N2O2S/c1-9(8-17(5)6)12(16)13-10(2)11(15)7-14(3)4/h9-11,15H,5,7-8H2,1-4,6H3,(H,13,16)/t9?,10-,11+,17?/m0/s1
InChIKeyYWSXSZKZUGCRNZ-LVURRPLZSA-N
MW262.42 g/mol
LogP0.38
Rot. Bonds7

About N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide

N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide (PubChem CID 59928262) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide
PubChem CID59928262
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC NameN-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide
SMILESC=S(C)CC(C)C(=O)N[C@@H](C)[C@H](O)CN(C)C
InChIInChI=1S/C12H26N2O2S/c1-9(8-17(5)6)12(16)13-10(2)11(15)7-14(3)4/h9-11,15H,5,7-8H2,1-4,6H3,(H,13,16)/t9?,10-,11+,17?/m0/s1
InChIKeyYWSXSZKZUGCRNZ-LVURRPLZSA-N
XLogP0.38
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide?
The IUPAC name of N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide (CID 59928262) is N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide.
What is the SMILES notation for N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide?
The canonical SMILES for N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide is C=S(C)CC(C)C(=O)N[C@@H](C)[C@H](O)CN(C)C.
What is the InChIKey of N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide?
The InChIKey is YWSXSZKZUGCRNZ-LVURRPLZSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-9(8-17(5)6)12(16)13-10(2)11(15)7-14(3)4/h9-11,15H,5,7-8H2,1-4,6H3,(H,13,16)/t9?,10-,11+,17?/m0/s1.
What are the key properties of N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide?
N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide has a molecular weight of 262.42 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(dimethylamino)-3-hydroxybutan-2-yl]-2-methyl-3-[methyl(methylidene)-λ4-sulfanyl]propanamide is sourced from PubChem (CID 59928262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).