N-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C16H23N3O5S2 — CID 42956299

IUPACN-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSC1=NC(=O)C(C2CCS(=O)(=O)C2)C(=O)N1)NC1CCCCC1
InChIInChI=1S/C16H23N3O5S2/c20-12(17-11-4-2-1-3-5-11)8-25-16-18-14(21)13(15(22)19-16)10-6-7-26(23,24)9-10/h10-11,13H,1-9H2,(H,17,20)(H,18,19,21,22)
InChIKeyYTLNEZYSTJXKPI-UHFFFAOYSA-N
MW401.51 g/mol
LogP0.23
Rot. Bonds4

About N-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 42956299) has the molecular formula C16H23N3O5S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID42956299
Molecular FormulaC16H23N3O5S2
Molecular Weight401.51 g/mol
Exact Mass401.11
IUPAC NameN-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSC1=NC(=O)C(C2CCS(=O)(=O)C2)C(=O)N1)NC1CCCCC1
InChIInChI=1S/C16H23N3O5S2/c20-12(17-11-4-2-1-3-5-11)8-25-16-18-14(21)13(15(22)19-16)10-6-7-26(23,24)9-10/h10-11,13H,1-9H2,(H,17,20)(H,18,19,21,22)
InChIKeyYTLNEZYSTJXKPI-UHFFFAOYSA-N
XLogP0.23
TPSA121.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2890791
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2998898
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135938673
N-(1,1-dioxothiolan-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135649546
N-cycloheptyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222590
N-cycloheptyl-2-[(1,1-dioxothiolan-3-yl)amino]acetamide
CID 55024086
N-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)amino]acetamide
CID 43179464
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9376761
N-cyclopentyl-2-(1,1-dioxothiolan-3-yl)acetamide
CID 3538538
N-cycloheptyl-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 7467421
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17412864
2-cyclopentylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18777901

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 42956299) is N-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSC1=NC(=O)C(C2CCS(=O)(=O)C2)C(=O)N1)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is YTLNEZYSTJXKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S2/c20-12(17-11-4-2-1-3-5-11)8-25-16-18-14(21)13(15(22)19-16)10-6-7-26(23,24)9-10/h10-11,13H,1-9H2,(H,17,20)(H,18,19,21,22).
What are the key properties of N-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 401.51 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[5-(1,1-dioxothiolan-3-yl)-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 42956299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).