N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide

C12H21N3O2S — CID 66150443

IUPACN-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide
SMILESCCC(C)NC(=O)C(C)Sc1ncc(CO)n1C
InChIInChI=1S/C12H21N3O2S/c1-5-8(2)14-11(17)9(3)18-12-13-6-10(7-16)15(12)4/h6,8-9,16H,5,7H2,1-4H3,(H,14,17)
InChIKeyAEEBMFFSSUONEZ-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.31
Rot. Bonds6

About N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide

N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide (PubChem CID 66150443) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide
PubChem CID66150443
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC NameN-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide
SMILESCCC(C)NC(=O)C(C)Sc1ncc(CO)n1C
InChIInChI=1S/C12H21N3O2S/c1-5-8(2)14-11(17)9(3)18-12-13-6-10(7-16)15(12)4/h6,8-9,16H,5,7H2,1-4H3,(H,14,17)
InChIKeyAEEBMFFSSUONEZ-UHFFFAOYSA-N
XLogP1.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide (CID 66150443) is N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide is CCC(C)NC(=O)C(C)Sc1ncc(CO)n1C.
What is the InChIKey of N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide?
The InChIKey is AEEBMFFSSUONEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-5-8(2)14-11(17)9(3)18-12-13-6-10(7-16)15(12)4/h6,8-9,16H,5,7H2,1-4H3,(H,14,17).
What are the key properties of N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide?
N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide has a molecular weight of 271.39 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 66150443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).