3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide

C7H11N3OS — CID 57313539

IUPAC3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide
SMILESCn1cncc1C(=O)NCCS
InChIInChI=1S/C7H11N3OS/c1-10-5-8-4-6(10)7(11)9-2-3-12/h4-5,12H,2-3H2,1H3,(H,9,11)
InChIKeyYDMUNRFKSBRHQS-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.08
Rot. Bonds3

About 3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide

3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide (PubChem CID 57313539) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide
PubChem CID57313539
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide
SMILESCn1cncc1C(=O)NCCS
InChIInChI=1S/C7H11N3OS/c1-10-5-8-4-6(10)7(11)9-2-3-12/h4-5,12H,2-3H2,1H3,(H,9,11)
InChIKeyYDMUNRFKSBRHQS-UHFFFAOYSA-N
XLogP0.08
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1H-imidazole-5-carboxamide
CID 152917
1-methyl-1H-imidazole-5-carboxamide
CID 2736884
5H,6H,7H,8H-imidazo(1,5-a)pyrazin-8-one
CID 55276476
7H,8H-imidazo[1,5-a]pyrazin-8-one
CID 308341
N-Methyl-1H-imidazole-4-carboxamide
CID 565659
3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-8-one
CID 58970104
5-bromo-7H,8H-imidazo(1,5-a)pyrazin-8-one
CID 71414471
3-bromo-7H,8H-imidazo[1,5-a]pyrazin-8-one
CID 83382740
7H,8H-imidazo[1,5-a]pyrazin-8-one hydrochloride
CID 164523227
N-(1-Methylethyl)-1H-imidazole-5-carboxamide
CID 18976076
N-propyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 71911616
N-cyclopentyl-3-methylimidazole-4-carboxamide
CID 110848735

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide?
The IUPAC name of 3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide (CID 57313539) is 3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide is Cn1cncc1C(=O)NCCS.
What is the InChIKey of 3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide?
The InChIKey is YDMUNRFKSBRHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-10-5-8-4-6(10)7(11)9-2-3-12/h4-5,12H,2-3H2,1H3,(H,9,11).
What are the key properties of 3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide?
3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide has a molecular weight of 185.25 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-sulfanylethyl)imidazole-4-carboxamide is sourced from PubChem (CID 57313539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).