N-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide

C7H11N3OS — CID 72947091

IUPACN-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide
SMILESCC(CS)C(=O)Nc1ncc[nH]1
InChIInChI=1S/C7H11N3OS/c1-5(4-12)6(11)10-7-8-2-3-9-7/h2-3,5,12H,4H2,1H3,(H2,8,9,10,11)
InChIKeyVFLXTDJZKXBNOV-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.91
Rot. Bonds3

About N-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide

N-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide (PubChem CID 72947091) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is N-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide
PubChem CID72947091
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC NameN-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide
SMILESCC(CS)C(=O)Nc1ncc[nH]1
InChIInChI=1S/C7H11N3OS/c1-5(4-12)6(11)10-7-8-2-3-9-7/h2-3,5,12H,4H2,1H3,(H2,8,9,10,11)
InChIKeyVFLXTDJZKXBNOV-UHFFFAOYSA-N
XLogP0.91
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-2-(1H-imidazol-2-yl)-N-(2-sulfanylethyl)acetamide
CID 177680473
N-(1H-Imidazol-2-yl)acetamide
CID 557800
3-(1H-imidazol-2-yl)-N-(2-sulfanylethyl)propanamide
CID 177680520
Imidazolylthioacetic acid
CID 21407711
(2-Imidazolylthio)acetamide
CID 21441477
N-(1H-imidazol-5-yl)propanamide
CID 23063498
N-methylimidazolium mercaptopropionate
CID 129843661
3,3,3-trifluoro-N-(1H-imidazol-2-yl)propanamide
CID 60966952
4,4,4-trifluoro-N-(1H-imidazol-2-yl)butanamide
CID 65711782
2-amino-3,3,3-trifluoro-N-(1H-imidazol-2-yl)-2-methylpropanamide
CID 79811342
3,3,3-trifluoro-N-(1H-imidazol-2-yl)-2-(trifluoromethyl)propanamide
CID 103310282
2,2,3,3-tetrafluoro-N-(1H-imidazol-2-yl)propanamide
CID 108055926

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide?
The IUPAC name of N-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide (CID 72947091) is N-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide.
What is the SMILES notation for N-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide?
The canonical SMILES for N-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide is CC(CS)C(=O)Nc1ncc[nH]1.
What is the InChIKey of N-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide?
The InChIKey is VFLXTDJZKXBNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-5(4-12)6(11)10-7-8-2-3-9-7/h2-3,5,12H,4H2,1H3,(H2,8,9,10,11).
What are the key properties of N-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide?
N-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide has a molecular weight of 185.25 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-yl)-2-methyl-3-sulfanylpropanamide is sourced from PubChem (CID 72947091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).