2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide

C12H19N3OS — CID 22585464

IUPAC2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nccn1C1CCCCC1
InChIInChI=1S/C12H19N3OS/c1-13-11(16)9-17-12-14-7-8-15(12)10-5-3-2-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,13,16)
InChIKeySPVYPROXGYLYJX-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.23
Rot. Bonds4

About 2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide

2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide (PubChem CID 22585464) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide
PubChem CID22585464
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nccn1C1CCCCC1
InChIInChI=1S/C12H19N3OS/c1-13-11(16)9-17-12-14-7-8-15(12)10-5-3-2-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,13,16)
InChIKeySPVYPROXGYLYJX-UHFFFAOYSA-N
XLogP2.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide?
The IUPAC name of 2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide (CID 22585464) is 2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide?
The canonical SMILES for 2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide is CNC(=O)CSc1nccn1C1CCCCC1.
What is the InChIKey of 2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide?
The InChIKey is SPVYPROXGYLYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-13-11(16)9-17-12-14-7-8-15(12)10-5-3-2-4-6-10/h7-8,10H,2-6,9H2,1H3,(H,13,16).
What are the key properties of 2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide?
2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide has a molecular weight of 253.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexylimidazol-2-yl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 22585464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).