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

C8H13N3O2S — CID 66145718

IUPAC2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-methylpropanamide
SMILESCNC(=O)C(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C8H13N3O2S/c1-5(7(13)9-2)11-6(4-12)3-10-8(11)14/h3,5,12H,4H2,1-2H3,(H,9,13)(H,10,14)
InChIKeyKXOXHPUBMXPKPN-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.34
Rot. Bonds3

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

2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-methylpropanamide (PubChem CID 66145718) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-methylpropanamide
PubChem CID66145718
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-methylpropanamide
SMILESCNC(=O)C(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C8H13N3O2S/c1-5(7(13)9-2)11-6(4-12)3-10-8(11)14/h3,5,12H,4H2,1-2H3,(H,9,13)(H,10,14)
InChIKeyKXOXHPUBMXPKPN-UHFFFAOYSA-N
XLogP0.34
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.34
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 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-methylpropanamide?
The IUPAC name of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-methylpropanamide (CID 66145718) is 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-methylpropanamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-methylpropanamide?
The canonical SMILES for 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-methylpropanamide is CNC(=O)C(C)n1c(CO)c[nH]c1=S.
What is the InChIKey of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-methylpropanamide?
The InChIKey is KXOXHPUBMXPKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-5(7(13)9-2)11-6(4-12)3-10-8(11)14/h3,5,12H,4H2,1-2H3,(H,9,13)(H,10,14).
What are the key properties of 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-methylpropanamide?
2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-methylpropanamide has a molecular weight of 215.28 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]-N-methylpropanamide is sourced from PubChem (CID 66145718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).