N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C15H21N3O2S — CID 135519868

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C15H21N3O2S/c1-11-9-13(19)18-15(17-11)21-10-14(20)16-8-7-12-5-3-2-4-6-12/h5,9H,2-4,6-8,10H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyJUZLFFQUFGDAHX-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.18
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135519868) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135519868
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C15H21N3O2S/c1-11-9-13(19)18-15(17-11)21-10-14(20)16-8-7-12-5-3-2-4-6-12/h5,9H,2-4,6-8,10H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyJUZLFFQUFGDAHX-UHFFFAOYSA-N
XLogP2.18
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135519868) is N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)NCCC2=CCCCC2)n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is JUZLFFQUFGDAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-11-9-13(19)18-15(17-11)21-10-14(20)16-8-7-12-5-3-2-4-6-12/h5,9H,2-4,6-8,10H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 307.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135519868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).