N-(1-adamantyl)methanethioamide

C11H17NS — CID 87478347

IUPACN-(1-adamantyl)methanethioamide
SMILESS=CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H17NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h7-10H,1-6H2,(H,12,13)
InChIKeyALJVPCHOJLDHEV-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.50
Rot. Bonds2

About N-(1-adamantyl)methanethioamide

N-(1-adamantyl)methanethioamide (PubChem CID 87478347) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is N-(1-adamantyl)methanethioamide.

Molecular Properties

Compound NameN-(1-adamantyl)methanethioamide
PubChem CID87478347
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC NameN-(1-adamantyl)methanethioamide
SMILESS=CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H17NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h7-10H,1-6H2,(H,12,13)
InChIKeyALJVPCHOJLDHEV-UHFFFAOYSA-N
XLogP2.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.50
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 N-(1-adamantyl)methanethioamide?
The IUPAC name of N-(1-adamantyl)methanethioamide (CID 87478347) is N-(1-adamantyl)methanethioamide.
What is the SMILES notation for N-(1-adamantyl)methanethioamide?
The canonical SMILES for N-(1-adamantyl)methanethioamide is S=CNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)methanethioamide?
The InChIKey is ALJVPCHOJLDHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h7-10H,1-6H2,(H,12,13).
What are the key properties of N-(1-adamantyl)methanethioamide?
N-(1-adamantyl)methanethioamide has a molecular weight of 195.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)methanethioamide is sourced from PubChem (CID 87478347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).