O-propyl N-(1-adamantyl)carbamothioate

C14H23NOS — CID 2827998

IUPACO-propyl N-(1-adamantyl)carbamothioate
SMILESCCCOC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H23NOS/c1-2-3-16-13(17)15-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,2-9H2,1H3,(H,15,17)
InChIKeyVEZZGGIWQDYIQH-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.26
Rot. Bonds3

About O-propyl N-(1-adamantyl)carbamothioate

O-propyl N-(1-adamantyl)carbamothioate (PubChem CID 2827998) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is O-propyl N-(1-adamantyl)carbamothioate.

Molecular Properties

Compound NameO-propyl N-(1-adamantyl)carbamothioate
PubChem CID2827998
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC NameO-propyl N-(1-adamantyl)carbamothioate
SMILESCCCOC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H23NOS/c1-2-3-16-13(17)15-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,2-9H2,1H3,(H,15,17)
InChIKeyVEZZGGIWQDYIQH-UHFFFAOYSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 O-propyl N-(1-adamantyl)carbamothioate?
The IUPAC name of O-propyl N-(1-adamantyl)carbamothioate (CID 2827998) is O-propyl N-(1-adamantyl)carbamothioate.
What is the SMILES notation for O-propyl N-(1-adamantyl)carbamothioate?
The canonical SMILES for O-propyl N-(1-adamantyl)carbamothioate is CCCOC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of O-propyl N-(1-adamantyl)carbamothioate?
The InChIKey is VEZZGGIWQDYIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-2-3-16-13(17)15-14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,2-9H2,1H3,(H,15,17).
What are the key properties of O-propyl N-(1-adamantyl)carbamothioate?
O-propyl N-(1-adamantyl)carbamothioate has a molecular weight of 253.41 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl N-(1-adamantyl)carbamothioate is sourced from PubChem (CID 2827998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).