N-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide

C9H15N3O2S — CID 66146356

IUPACN-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide
SMILESCCNC(=O)C(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C9H15N3O2S/c1-3-10-8(14)6(2)12-7(5-13)4-11-9(12)15/h4,6,13H,3,5H2,1-2H3,(H,10,14)(H,11,15)
InChIKeyCLIRGJXVBGRDQP-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.74
Rot. Bonds4

About N-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide

N-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide (PubChem CID 66146356) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is N-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide.

Molecular Properties

Compound NameN-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide
PubChem CID66146356
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC NameN-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide
SMILESCCNC(=O)C(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C9H15N3O2S/c1-3-10-8(14)6(2)12-7(5-13)4-11-9(12)15/h4,6,13H,3,5H2,1-2H3,(H,10,14)(H,11,15)
InChIKeyCLIRGJXVBGRDQP-UHFFFAOYSA-N
XLogP0.74
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.74
H-Bond Donors ≤ 53
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 N-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide?
The IUPAC name of N-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide (CID 66146356) is N-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide.
What is the SMILES notation for N-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide?
The canonical SMILES for N-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide is CCNC(=O)C(C)n1c(CO)c[nH]c1=S.
What is the InChIKey of N-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide?
The InChIKey is CLIRGJXVBGRDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-3-10-8(14)6(2)12-7(5-13)4-11-9(12)15/h4,6,13H,3,5H2,1-2H3,(H,10,14)(H,11,15).
What are the key properties of N-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide?
N-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide has a molecular weight of 229.30 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide is sourced from PubChem (CID 66146356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).