1-adamantylcarbamothioylazanium bromide

C11H19BrN2S — CID 162022825

IUPAC1-adamantylcarbamothioylazanium bromide
SMILES[Br-].[NH3+]C(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H18N2S.BrH/c12-10(14)13-11-4-7-1-8(5-11)3-9(2-7)6-11;/h7-9H,1-6H2,(H3,12,13,14);1H
InChIKeyYUYWKIZFDGQWMB-UHFFFAOYSA-N
MW291.26 g/mol
LogP-1.92
Rot. Bonds1

About 1-adamantylcarbamothioylazanium bromide

1-adamantylcarbamothioylazanium bromide (PubChem CID 162022825) has the molecular formula C11H19BrN2S and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-adamantylcarbamothioylazanium bromide.

Molecular Properties

Compound Name1-adamantylcarbamothioylazanium bromide
PubChem CID162022825
Molecular FormulaC11H19BrN2S
Molecular Weight291.26 g/mol
Exact Mass290.05
IUPAC Name1-adamantylcarbamothioylazanium bromide
SMILES[Br-].[NH3+]C(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H18N2S.BrH/c12-10(14)13-11-4-7-1-8(5-11)3-9(2-7)6-11;/h7-9H,1-6H2,(H3,12,13,14);1H
InChIKeyYUYWKIZFDGQWMB-UHFFFAOYSA-N
XLogP-1.92
TPSA39.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
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 1-adamantylcarbamothioylazanium bromide?
The IUPAC name of 1-adamantylcarbamothioylazanium bromide (CID 162022825) is 1-adamantylcarbamothioylazanium bromide.
What is the SMILES notation for 1-adamantylcarbamothioylazanium bromide?
The canonical SMILES for 1-adamantylcarbamothioylazanium bromide is [Br-].[NH3+]C(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylcarbamothioylazanium bromide?
The InChIKey is YUYWKIZFDGQWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S.BrH/c12-10(14)13-11-4-7-1-8(5-11)3-9(2-7)6-11;/h7-9H,1-6H2,(H3,12,13,14);1H.
What are the key properties of 1-adamantylcarbamothioylazanium bromide?
1-adamantylcarbamothioylazanium bromide has a molecular weight of 291.26 g/mol, XLogP of -1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylcarbamothioylazanium bromide is sourced from PubChem (CID 162022825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).