N-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide

C6H11N3OS — CID 24837932

IUPACN-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide
SMILESCC(S)NC(=O)C1=NCCN1
InChIInChI=1S/C6H11N3OS/c1-4(11)9-6(10)5-7-2-3-8-5/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyOBMNCPJWEXEZQI-UHFFFAOYSA-N
MW173.24 g/mol
LogP-0.62
Rot. Bonds2

About N-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide

N-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide (PubChem CID 24837932) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is N-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide
PubChem CID24837932
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC NameN-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide
SMILESCC(S)NC(=O)C1=NCCN1
InChIInChI=1S/C6H11N3OS/c1-4(11)9-6(10)5-7-2-3-8-5/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyOBMNCPJWEXEZQI-UHFFFAOYSA-N
XLogP-0.62
TPSA53.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide?
The IUPAC name of N-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide (CID 24837932) is N-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide?
The canonical SMILES for N-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide is CC(S)NC(=O)C1=NCCN1.
What is the InChIKey of N-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide?
The InChIKey is OBMNCPJWEXEZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-4(11)9-6(10)5-7-2-3-8-5/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10).
What are the key properties of N-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide?
N-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide has a molecular weight of 173.24 g/mol, XLogP of -0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-sulfanylethyl)-4,5-dihydro-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24837932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).