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

C17H25N3O2S — CID 135495939

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C17H25N3O2S/c1-2-6-14-11-15(21)20-17(19-14)23-12-16(22)18-10-9-13-7-4-3-5-8-13/h7,11H,2-6,8-10,12H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyODRMSNOHQNDLPL-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.82
Rot. Bonds8

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

N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135495939) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135495939
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCCC2=CCCCC2)n1
InChIInChI=1S/C17H25N3O2S/c1-2-6-14-11-15(21)20-17(19-14)23-12-16(22)18-10-9-13-7-4-3-5-8-13/h7,11H,2-6,8-10,12H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyODRMSNOHQNDLPL-UHFFFAOYSA-N
XLogP2.82
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.82
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-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135495939) is N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)NCCC2=CCCCC2)n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is ODRMSNOHQNDLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-2-6-14-11-15(21)20-17(19-14)23-12-16(22)18-10-9-13-7-4-3-5-8-13/h7,11H,2-6,8-10,12H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 335.47 g/mol, XLogP of 2.82, 8 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-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135495939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).