N-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C16H21N3O2S — CID 4012185

IUPACN-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21N3O2S/c20-13-1-2-17-15(18-13)22-9-14(21)19-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,10-12H,3-9H2,(H,19,21)(H,17,18,20)
InChIKeySCPQFAKESTWCCU-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.95
Rot. Bonds4

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

N-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 4012185) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID4012185
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21N3O2S/c20-13-1-2-17-15(18-13)22-9-14(21)19-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,10-12H,3-9H2,(H,19,21)(H,17,18,20)
InChIKeySCPQFAKESTWCCU-UHFFFAOYSA-N
XLogP1.95
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 4012185) is N-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nccc(=O)[nH]1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is SCPQFAKESTWCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c20-13-1-2-17-15(18-13)22-9-14(21)19-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,10-12H,3-9H2,(H,19,21)(H,17,18,20).
What are the key properties of N-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 319.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4012185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).