N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C14H21N3O2S — CID 11901333

About N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 11901333) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 11901333
• Molecular Formula: C14H21N3O2S
• Molecular Weight: 295.41 g/mol
• Exact Mass: 295.14
• IUPAC Name: N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CSc1nccc(=O)[nH]1
• InChI: InChI=1S/C14H21N3O2S/c1-9-4-3-5-11(10(9)2)16-13(19)8-20-14-15-7-6-12(18)17-14/h6-7,9-11H,3-5,8H2,1-2H3,(H,16,19)(H,15,17,18)/t9-,10-,11+/m1/s1
• InChIKey: LQZUNPHJCABTIF-MXWKQRLJSA-N
• XLogP: 1.80
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.41
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 11901333) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CSc1nccc(=O)[nH]1.

What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is LQZUNPHJCABTIF-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9-4-3-5-11(10(9)2)16-13(19)8-20-14-15-7-6-12(18)17-14/h6-7,9-11H,3-5,8H2,1-2H3,(H,16,19)(H,15,17,18)/t9-,10-,11+/m1/s1.

What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 295.41 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 11901333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).