2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-(2-methoxyethyl)acetamide

C9H15N3O3S — CID 42281636

IUPAC2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1c(CO)c[nH]c1=S
InChIInChI=1S/C9H15N3O3S/c1-15-3-2-10-8(14)5-12-7(6-13)4-11-9(12)16/h4,13H,2-3,5-6H2,1H3,(H,10,14)(H,11,16)
InChIKeyJZXRQVDHTZMTAY-UHFFFAOYSA-N
MW245.30 g/mol
LogP-0.20
Rot. Bonds6

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

2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 42281636) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-(2-methoxyethyl)acetamide
PubChem CID42281636
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1c(CO)c[nH]c1=S
InChIInChI=1S/C9H15N3O3S/c1-15-3-2-10-8(14)5-12-7(6-13)4-11-9(12)16/h4,13H,2-3,5-6H2,1H3,(H,10,14)(H,11,16)
InChIKeyJZXRQVDHTZMTAY-UHFFFAOYSA-N
XLogP-0.20
TPSA79.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
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 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-(2-methoxyethyl)acetamide (CID 42281636) is 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1c(CO)c[nH]c1=S.
What is the InChIKey of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is JZXRQVDHTZMTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-15-3-2-10-8(14)5-12-7(6-13)4-11-9(12)16/h4,13H,2-3,5-6H2,1H3,(H,10,14)(H,11,16).
What are the key properties of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-(2-methoxyethyl)acetamide?
2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 245.30 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 42281636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).