2-(1-adamantyl)-N-propan-2-ylethanethioamide

C15H25NS — CID 17174867

IUPAC2-(1-adamantyl)-N-propan-2-ylethanethioamide
SMILESCC(C)NC(=S)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25NS/c1-10(2)16-14(17)9-15-6-11-3-12(7-15)5-13(4-11)8-15/h10-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyYQAUUDLRFRCLGN-UHFFFAOYSA-N
MW251.44 g/mol
LogP3.92
Rot. Bonds3

About 2-(1-adamantyl)-N-propan-2-ylethanethioamide

2-(1-adamantyl)-N-propan-2-ylethanethioamide (PubChem CID 17174867) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-propan-2-ylethanethioamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-propan-2-ylethanethioamide
PubChem CID17174867
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name2-(1-adamantyl)-N-propan-2-ylethanethioamide
SMILESCC(C)NC(=S)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H25NS/c1-10(2)16-14(17)9-15-6-11-3-12(7-15)5-13(4-11)8-15/h10-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyYQAUUDLRFRCLGN-UHFFFAOYSA-N
XLogP3.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-propan-2-ylethanethioamide?
The IUPAC name of 2-(1-adamantyl)-N-propan-2-ylethanethioamide (CID 17174867) is 2-(1-adamantyl)-N-propan-2-ylethanethioamide.
What is the SMILES notation for 2-(1-adamantyl)-N-propan-2-ylethanethioamide?
The canonical SMILES for 2-(1-adamantyl)-N-propan-2-ylethanethioamide is CC(C)NC(=S)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-propan-2-ylethanethioamide?
The InChIKey is YQAUUDLRFRCLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-10(2)16-14(17)9-15-6-11-3-12(7-15)5-13(4-11)8-15/h10-13H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-(1-adamantyl)-N-propan-2-ylethanethioamide?
2-(1-adamantyl)-N-propan-2-ylethanethioamide has a molecular weight of 251.44 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-propan-2-ylethanethioamide is sourced from PubChem (CID 17174867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).