3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide

C10H16N4O2S — CID 63939473

IUPAC3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
SMILESCN(Cc1ncc[nH]1)C(=O)CCSCC(N)=O
InChIInChI=1S/C10H16N4O2S/c1-14(6-9-12-3-4-13-9)10(16)2-5-17-7-8(11)15/h3-4H,2,5-7H2,1H3,(H2,11,15)(H,12,13)
InChIKeyJPFIXZJMBCCCPK-UHFFFAOYSA-N
MW256.33 g/mol
LogP-0.02
Rot. Bonds7

About 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide

3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide (PubChem CID 63939473) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
PubChem CID63939473
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
SMILESCN(Cc1ncc[nH]1)C(=O)CCSCC(N)=O
InChIInChI=1S/C10H16N4O2S/c1-14(6-9-12-3-4-13-9)10(16)2-5-17-7-8(11)15/h3-4H,2,5-7H2,1H3,(H2,11,15)(H,12,13)
InChIKeyJPFIXZJMBCCCPK-UHFFFAOYSA-N
XLogP-0.02
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide?
The IUPAC name of 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide (CID 63939473) is 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide?
The canonical SMILES for 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide is CN(Cc1ncc[nH]1)C(=O)CCSCC(N)=O.
What is the InChIKey of 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide?
The InChIKey is JPFIXZJMBCCCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-14(6-9-12-3-4-13-9)10(16)2-5-17-7-8(11)15/h3-4H,2,5-7H2,1H3,(H2,11,15)(H,12,13).
What are the key properties of 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide?
3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide has a molecular weight of 256.33 g/mol, XLogP of -0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide is sourced from PubChem (CID 63939473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).