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

C9H13N3O2S — CID 42281635

IUPACN-cyclopropyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide
SMILESO=C(Cn1c(CO)c[nH]c1=S)NC1CC1
InChIInChI=1S/C9H13N3O2S/c13-5-7-3-10-9(15)12(7)4-8(14)11-6-1-2-6/h3,6,13H,1-2,4-5H2,(H,10,15)(H,11,14)
InChIKeySIYIROWGVGFQSQ-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.32
Rot. Bonds4

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

N-cyclopropyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide (PubChem CID 42281635) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide
PubChem CID42281635
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC NameN-cyclopropyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide
SMILESO=C(Cn1c(CO)c[nH]c1=S)NC1CC1
InChIInChI=1S/C9H13N3O2S/c13-5-7-3-10-9(15)12(7)4-8(14)11-6-1-2-6/h3,6,13H,1-2,4-5H2,(H,10,15)(H,11,14)
InChIKeySIYIROWGVGFQSQ-UHFFFAOYSA-N
XLogP0.32
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide (CID 42281635) is N-cyclopropyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide is O=C(Cn1c(CO)c[nH]c1=S)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide?
The InChIKey is SIYIROWGVGFQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c13-5-7-3-10-9(15)12(7)4-8(14)11-6-1-2-6/h3,6,13H,1-2,4-5H2,(H,10,15)(H,11,14).
What are the key properties of N-cyclopropyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide?
N-cyclopropyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide has a molecular weight of 227.29 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]acetamide is sourced from PubChem (CID 42281635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).