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

C13H19N3O2S — CID 860088

IUPACN-[(1R,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)CSc1nccc(=O)[nH]1
InChIInChI=1S/C13H19N3O2S/c1-9-4-2-3-5-10(9)15-12(18)8-19-13-14-7-6-11(17)16-13/h6-7,9-10H,2-5,8H2,1H3,(H,15,18)(H,14,16,17)/t9-,10-/m1/s1
InChIKeyGFCGBBHYXFVWRT-NXEZZACHSA-N
MW281.38 g/mol
LogP1.56
Rot. Bonds4

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

N-[(1R,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 860088) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-[(1R,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID860088
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN-[(1R,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)CSc1nccc(=O)[nH]1
InChIInChI=1S/C13H19N3O2S/c1-9-4-2-3-5-10(9)15-12(18)8-19-13-14-7-6-11(17)16-13/h6-7,9-10H,2-5,8H2,1H3,(H,15,18)(H,14,16,17)/t9-,10-/m1/s1
InChIKeyGFCGBBHYXFVWRT-NXEZZACHSA-N
XLogP1.56
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1R,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 860088) is N-[(1R,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is C[C@@H]1CCCC[C@H]1NC(=O)CSc1nccc(=O)[nH]1.
What is the InChIKey of N-[(1R,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is GFCGBBHYXFVWRT-NXEZZACHSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-4-2-3-5-10(9)15-12(18)8-19-13-14-7-6-11(17)16-13/h6-7,9-10H,2-5,8H2,1H3,(H,15,18)(H,14,16,17)/t9-,10-/m1/s1.
What are the key properties of N-[(1R,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[(1R,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 281.38 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 860088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).