N-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide

C13H25N3O4S — CID 134148690

IUPACN-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
SMILESCCCCNC(=S)N1C[C@H](NC(C)=O)[C@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C13H25N3O4S/c1-3-4-5-14-13(21)16-6-9(15-8(2)18)11(19)12(20)10(16)7-17/h9-12,17,19-20H,3-7H2,1-2H3,(H,14,21)(H,15,18)/t9-,10+,11-,12+/m0/s1
InChIKeyZTLWCGULEPATOC-WHOHXGKFSA-N
MW319.43 g/mol
LogP-1.44
Rot. Bonds5

About N-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide

N-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide (PubChem CID 134148690) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
PubChem CID134148690
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC NameN-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
SMILESCCCCNC(=S)N1C[C@H](NC(C)=O)[C@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C13H25N3O4S/c1-3-4-5-14-13(21)16-6-9(15-8(2)18)11(19)12(20)10(16)7-17/h9-12,17,19-20H,3-7H2,1-2H3,(H,14,21)(H,15,18)/t9-,10+,11-,12+/m0/s1
InChIKeyZTLWCGULEPATOC-WHOHXGKFSA-N
XLogP-1.44
TPSA105.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide (CID 134148690) is N-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide is CCCCNC(=S)N1C[C@H](NC(C)=O)[C@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of N-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
The InChIKey is ZTLWCGULEPATOC-WHOHXGKFSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-3-4-5-14-13(21)16-6-9(15-8(2)18)11(19)12(20)10(16)7-17/h9-12,17,19-20H,3-7H2,1-2H3,(H,14,21)(H,15,18)/t9-,10+,11-,12+/m0/s1.
What are the key properties of N-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
N-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide has a molecular weight of 319.43 g/mol, XLogP of -1.44, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S,5R,6R)-1-(butylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 134148690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).