N-(1-adamantyl)azepane-1-carbothioamide

C17H28N2S — CID 43384799

IUPACN-(1-adamantyl)azepane-1-carbothioamide
SMILESS=C(NC12CC3CC(CC(C3)C1)C2)N1CCCCCC1
InChIInChI=1S/C17H28N2S/c20-16(19-5-3-1-2-4-6-19)18-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,1-12H2,(H,18,20)
InChIKeyUMJCQVRNLZHOJC-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.71
Rot. Bonds1

About N-(1-adamantyl)azepane-1-carbothioamide

N-(1-adamantyl)azepane-1-carbothioamide (PubChem CID 43384799) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is N-(1-adamantyl)azepane-1-carbothioamide.

Molecular Properties

Compound NameN-(1-adamantyl)azepane-1-carbothioamide
PubChem CID43384799
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC NameN-(1-adamantyl)azepane-1-carbothioamide
SMILESS=C(NC12CC3CC(CC(C3)C1)C2)N1CCCCCC1
InChIInChI=1S/C17H28N2S/c20-16(19-5-3-1-2-4-6-19)18-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,1-12H2,(H,18,20)
InChIKeyUMJCQVRNLZHOJC-UHFFFAOYSA-N
XLogP3.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.71
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)azepane-1-carbothioamide?
The IUPAC name of N-(1-adamantyl)azepane-1-carbothioamide (CID 43384799) is N-(1-adamantyl)azepane-1-carbothioamide.
What is the SMILES notation for N-(1-adamantyl)azepane-1-carbothioamide?
The canonical SMILES for N-(1-adamantyl)azepane-1-carbothioamide is S=C(NC12CC3CC(CC(C3)C1)C2)N1CCCCCC1.
What is the InChIKey of N-(1-adamantyl)azepane-1-carbothioamide?
The InChIKey is UMJCQVRNLZHOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c20-16(19-5-3-1-2-4-6-19)18-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,1-12H2,(H,18,20).
What are the key properties of N-(1-adamantyl)azepane-1-carbothioamide?
N-(1-adamantyl)azepane-1-carbothioamide has a molecular weight of 292.49 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)azepane-1-carbothioamide is sourced from PubChem (CID 43384799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).